1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

C59H77FN14O6S — CID 160872079

IUPAC1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
SMILESCC1=C(C)C(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8[nH]c(=O)c(Cc9ccc(F)cc9)cc87)[C@H](C)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)=NC1
InChIInChI=1S/C59H77FN14O6S/c1-37-27-64-54(40(37)4)68-55-45-25-50(81(78,79)58(5,6)7)49(26-46(45)65-36-66-55)80-22-10-15-69-16-18-70(19-17-69)57(77)47-29-63-51(30-62-47)72-21-20-71(39(3)32-72)33-44-28-61-38(2)31-73(44)34-52(75)74-35-59(8,9)53-48(74)24-42(56(76)67-53)23-41-11-13-43(60)14-12-41/h11-14,24-26,29-30,36,38-39,44,61H,10,15-23,27-28,31-35H2,1-9H3,(H,67,76)(H,64,65,66,68)/t38-,39-,44-/m1/s1
InChIKeySLWRKYSKVQILGE-QXLBQRBUSA-N
MW1129.42 g/mol
LogP5.29
Rot. Bonds15

About 1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 160872079) has the molecular formula C59H77FN14O6S and a molecular weight of 1129.42 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
PubChem CID160872079
Molecular FormulaC59H77FN14O6S
Molecular Weight1129.42 g/mol
Exact Mass1128.59
IUPAC Name1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
SMILESCC1=C(C)C(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8[nH]c(=O)c(Cc9ccc(F)cc9)cc87)[C@H](C)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)=NC1
InChIInChI=1S/C59H77FN14O6S/c1-37-27-64-54(40(37)4)68-55-45-25-50(81(78,79)58(5,6)7)49(26-46(45)65-36-66-55)80-22-10-15-69-16-18-70(19-17-69)57(77)47-29-63-51(30-62-47)72-21-20-71(39(3)32-72)33-44-28-61-38(2)31-73(44)34-52(75)74-35-59(8,9)53-48(74)24-42(56(76)67-53)23-41-11-13-43(60)14-12-41/h11-14,24-26,29-30,36,38-39,44,61H,10,15-23,27-28,31-35H2,1-9H3,(H,67,76)(H,64,65,66,68)/t38-,39-,44-/m1/s1
InChIKeySLWRKYSKVQILGE-QXLBQRBUSA-N
XLogP5.29
TPSA217.79 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.42
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of 1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (CID 160872079) is 1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for 1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for 1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is CC1=C(C)C(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8[nH]c(=O)c(Cc9ccc(F)cc9)cc87)[C@H](C)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)=NC1.
What is the InChIKey of 1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is SLWRKYSKVQILGE-QXLBQRBUSA-N. The full InChI is InChI=1S/C59H77FN14O6S/c1-37-27-64-54(40(37)4)68-55-45-25-50(81(78,79)58(5,6)7)49(26-46(45)65-36-66-55)80-22-10-15-69-16-18-70(19-17-69)57(77)47-29-63-51(30-62-47)72-21-20-71(39(3)32-72)33-44-28-61-38(2)31-73(44)34-52(75)74-35-59(8,9)53-48(74)24-42(56(76)67-53)23-41-11-13-43(60)14-12-41/h11-14,24-26,29-30,36,38-39,44,61H,10,15-23,27-28,31-35H2,1-9H3,(H,67,76)(H,64,65,66,68)/t38-,39-,44-/m1/s1.
What are the key properties of 1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 1129.42 g/mol, XLogP of 5.29, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,5R)-2-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 160872079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).