4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine

C48H48F2N18 — CID 155392416

IUPAC4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Nc3cnc4nccnc4c3)nc(N3C[C@@H]4[C@H](NCNc5cc(F)cc6c5[nH]c5nc(Nc7cccnc7)nc(N7C[C@H]8[C@@H](C)[C@@H]7C[C@H]8N)c56)CC3[C@@H]4C)c12
InChIInChI=1S/C48H48F2N18/c1-21-29-18-67(36(21)14-31(29)51)45-39-28-10-24(50)12-34(41(28)62-44(39)63-47(65-45)59-25-5-4-6-53-16-25)58-20-57-32-15-37-22(2)30(32)19-68(37)46-38-27-9-23(49)11-33(52-3)40(27)61-43(38)64-48(66-46)60-26-13-35-42(56-17-26)55-8-7-54-35/h4-13,16-17,21-22,29-32,36-37,52,57-58H,14-15,18-20,51H2,1-3H3,(H2,59,62,63,65)(H2,60,61,64,66)/t21-,22-,29+,30+,31-,32-,36+,37?/m1/s1
InChIKeyWFCHJQCIKVYAPZ-LEWIOYMQSA-N
MW915.03 g/mol
LogP7.12
Rot. Bonds11

About 4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine

4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine (PubChem CID 155392416) has the molecular formula C48H48F2N18 and a molecular weight of 915.03 g/mol. Its IUPAC name is 4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine.

Molecular Properties

Compound Name4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
PubChem CID155392416
Molecular FormulaC48H48F2N18
Molecular Weight915.03 g/mol
Exact Mass914.43
IUPAC Name4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Nc3cnc4nccnc4c3)nc(N3C[C@@H]4[C@H](NCNc5cc(F)cc6c5[nH]c5nc(Nc7cccnc7)nc(N7C[C@H]8[C@@H](C)[C@@H]7C[C@H]8N)c56)CC3[C@@H]4C)c12
InChIInChI=1S/C48H48F2N18/c1-21-29-18-67(36(21)14-31(29)51)45-39-28-10-24(50)12-34(41(28)62-44(39)63-47(65-45)59-25-5-4-6-53-16-25)58-20-57-32-15-37-22(2)30(32)19-68(37)46-38-27-9-23(49)11-33(52-3)40(27)61-43(38)64-48(66-46)60-26-13-35-42(56-17-26)55-8-7-54-35/h4-13,16-17,21-22,29-32,36-37,52,57-58H,14-15,18-20,51H2,1-3H3,(H2,59,62,63,65)(H2,60,61,64,66)/t21-,22-,29+,30+,31-,32-,36+,37?/m1/s1
InChIKeyWFCHJQCIKVYAPZ-LEWIOYMQSA-N
XLogP7.12
TPSA227.35 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500915.03
LogP ≤ 57.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The IUPAC name of 4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine (CID 155392416) is 4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine.
What is the SMILES notation for 4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The canonical SMILES for 4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine is CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc4nccnc4c3)nc(N3C[C@@H]4[C@H](NCNc5cc(F)cc6c5[nH]c5nc(Nc7cccnc7)nc(N7C[C@H]8[C@@H](C)[C@@H]7C[C@H]8N)c56)CC3[C@@H]4C)c12.
What is the InChIKey of 4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The InChIKey is WFCHJQCIKVYAPZ-LEWIOYMQSA-N. The full InChI is InChI=1S/C48H48F2N18/c1-21-29-18-67(36(21)14-31(29)51)45-39-28-10-24(50)12-34(41(28)62-44(39)63-47(65-45)59-25-5-4-6-53-16-25)58-20-57-32-15-37-22(2)30(32)19-68(37)46-38-27-9-23(49)11-33(52-3)40(27)61-43(38)64-48(66-46)60-26-13-35-42(56-17-26)55-8-7-54-35/h4-13,16-17,21-22,29-32,36-37,52,57-58H,14-15,18-20,51H2,1-3H3,(H2,59,62,63,65)(H2,60,61,64,66)/t21-,22-,29+,30+,31-,32-,36+,37?/m1/s1.
What are the key properties of 4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine has a molecular weight of 915.03 g/mol, XLogP of 7.12, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine is sourced from PubChem (CID 155392416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).