1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol

C141H126F5N37O2 — CID 170430419

About 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol

1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol (PubChem CID 170430419) has the molecular formula C141H126F5N37O2 and a molecular weight of 2465.81 g/mol. Its IUPAC name is 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol
• PubChem CID: 170430419
• Molecular Formula: C141H126F5N37O2
• Molecular Weight: 2465.81 g/mol
• Exact Mass: 2464.08
• IUPAC Name: 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol
• SMILES: CC(C)Oc1ccc(-c2n[nH]c3nc(N4CCC5C(C4)C5(c4ccccc4F)C(N)N(CC(C)(O)c4ccc(-c5n[nH]c6nc(N7CCC8C(C7)C8(CN)c7ccccc7F)cnc56)c5cccnc45)C(C(N)C4(c5ccccc5F)C5CCN(c6cnc7c(-c8ccc(C9CC9)c9ncccc89)n[nH]c7n6)CC54)(C(N)C4(c5ncccc5F)C5CCN(c6cnc7c(-c8cccn9nccc89)n[nH]c7n6)CC54)C4(c5ccccc5F)C5CCN(c6cnc7c(-c8ccc9ncccc9c8)n[nH]c7n6)CC54)cnc23)c2cccnc12
• InChI: InChI=1S/C141H126F5N37O2/c1-73(2)185-107-41-38-83(80-21-15-51-154-116(80)107)119-124-130(175-170-119)165-110(64-159-124)179-57-45-87-97(68-179)138(87,92-25-6-10-29-102(92)144)134(150)182(72-135(3,184)94-39-37-82(79-20-14-50-153-115(79)94)118-123-129(174-169-118)163-108(62-157-123)177-55-43-85-95(66-177)136(85,71-147)90-23-4-8-27-100(90)142)141(140(93-26-7-11-30-103(93)145)89-47-59-181(70-99(89)140)112-61-156-121-113(167-172-127(121)162-112)76-34-40-105-75(60-76)18-12-48-151-105,133(149)139(126-104(146)31-16-52-155-126)88-46-58-180(69-98(88)139)111-65-160-125-120(171-176-131(125)166-111)84-22-17-54-183-106(84)42-53-161-183)132(148)137(91-24-5-9-28-101(91)143)86-44-56-178(67-96(86)137)109-63-158-122-117(168-173-128(122)164-109)81-36-35-77(74-32-33-74)114-78(81)19-13-49-152-114/h4-31,34-42,48-54,60-65,73-74,85-89,95-99,132-134,184H,32-33,43-47,55-59,66-72,147-150H2,1-3H3,(H,162,167,172)(H,163,169,174)(H,164,168,173)(H,165,170,175)(H,166,171,176)
• InChIKey: DEXYHRKRGNEZBN-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 507.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2465.81
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol?

The IUPAC name of 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol (CID 170430419) is 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol.

What is the SMILES notation for 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol?

The canonical SMILES for 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol is CC(C)Oc1ccc(-c2n[nH]c3nc(N4CCC5C(C4)C5(c4ccccc4F)C(N)N(CC(C)(O)c4ccc(-c5n[nH]c6nc(N7CCC8C(C7)C8(CN)c7ccccc7F)cnc56)c5cccnc45)C(C(N)C4(c5ccccc5F)C5CCN(c6cnc7c(-c8ccc(C9CC9)c9ncccc89)n[nH]c7n6)CC54)(C(N)C4(c5ncccc5F)C5CCN(c6cnc7c(-c8cccn9nccc89)n[nH]c7n6)CC54)C4(c5ccccc5F)C5CCN(c6cnc7c(-c8ccc9ncccc9c8)n[nH]c7n6)CC54)cnc23)c2cccnc12.

What is the InChIKey of 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol?

The InChIKey is DEXYHRKRGNEZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C141H126F5N37O2/c1-73(2)185-107-41-38-83(80-21-15-51-154-116(80)107)119-124-130(175-170-119)165-110(64-159-124)179-57-45-87-97(68-179)138(87,92-25-6-10-29-102(92)144)134(150)182(72-135(3,184)94-39-37-82(79-20-14-50-153-115(79)94)118-123-129(174-169-118)163-108(62-157-123)177-55-43-85-95(66-177)136(85,71-147)90-23-4-8-27-100(90)142)141(140(93-26-7-11-30-103(93)145)89-47-59-181(70-99(89)140)112-61-156-121-113(167-172-127(121)162-112)76-34-40-105-75(60-76)18-12-48-151-105,133(149)139(126-104(146)31-16-52-155-126)88-46-58-180(69-98(88)139)111-65-160-125-120(171-176-131(125)166-111)84-22-17-54-183-106(84)42-53-161-183)132(148)137(91-24-5-9-28-101(91)143)86-44-56-178(67-96(86)137)109-63-158-122-117(168-173-128(122)164-109)81-36-35-77(74-32-33-74)114-78(81)19-13-49-152-114/h4-31,34-42,48-54,60-65,73-74,85-89,95-99,132-134,184H,32-33,43-47,55-59,66-72,147-150H2,1-3H3,(H,162,167,172)(H,163,169,174)(H,164,168,173)(H,165,170,175)(H,166,171,176).

What are the key properties of 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol?

1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol has a molecular weight of 2465.81 g/mol, XLogP of 19.87, 30 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[amino-[7-(2-fluorophenyl)-3-[3-(8-propan-2-yloxyquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]-[1,3-diamino-1-[3-[3-(8-cyclopropylquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[7-(2-fluorophenyl)-3-(3-quinolin-6-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[7-(3-fluoro-2-pyridinyl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]propan-2-yl]amino]-2-[5-[6-[7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]quinolin-8-yl]propan-2-ol is sourced from PubChem (CID 170430419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).