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

C60H79FN14O6S — CID 157220720

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

1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 157220720) has the molecular formula C60H79FN14O6S and a molecular weight of 1143.45 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: 1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
• PubChem CID: 157220720
• Molecular Formula: C60H79FN14O6S
• Molecular Weight: 1143.45 g/mol
• Exact Mass: 1142.60
• IUPAC Name: 1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
• SMILES: CC1=C(C)C(Nc2ncnc3cc(OCCCN4CCN(c5ncc(C(=O)N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8c7cc(Cc7ccc(F)cc7)c(=O)n8C)[C@H](C)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)=NC1
• InChI: InChI=1S/C60H79FN14O6S/c1-38-28-63-54(41(38)4)68-55-47-26-51(82(79,80)59(5,6)7)50(27-48(47)66-37-67-55)81-23-11-16-70-17-19-71(20-18-70)58-64-29-44(30-65-58)57(78)73-22-21-72(40(3)33-73)34-46-31-62-39(2)32-74(46)35-52(76)75-36-60(8,9)53-49(75)25-43(56(77)69(53)10)24-42-12-14-45(61)15-13-42/h12-15,25-27,29-30,37,39-40,46,62H,11,16-24,28,31-36H2,1-10H3,(H,63,66,67,68)/t39-,40-,46-/m1/s1
• InChIKey: ASYNNMAYTPHJFA-ANNJSWTMSA-N
• XLogP: 5.31
• TPSA: 206.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.45
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?

The IUPAC name of 1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one (CID 157220720) is 1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one.

What is the SMILES notation for 1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?

The canonical SMILES for 1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one is CC1=C(C)C(Nc2ncnc3cc(OCCCN4CCN(c5ncc(C(=O)N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8c7cc(Cc7ccc(F)cc7)c(=O)n8C)[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-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?

The InChIKey is ASYNNMAYTPHJFA-ANNJSWTMSA-N. The full InChI is InChI=1S/C60H79FN14O6S/c1-38-28-63-54(41(38)4)68-55-47-26-51(82(79,80)59(5,6)7)50(27-48(47)66-37-67-55)81-23-11-16-70-17-19-71(20-18-70)58-64-29-44(30-65-58)57(78)73-22-21-72(40(3)33-73)34-46-31-62-39(2)32-74(46)35-52(76)75-36-60(8,9)53-49(75)25-43(56(77)69(53)10)24-42-12-14-45(61)15-13-42/h12-15,25-27,29-30,37,39-40,46,62H,11,16-24,28,31-36H2,1-10H3,(H,63,66,67,68)/t39-,40-,46-/m1/s1.

What are the key properties of 1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one?

1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 1143.45 g/mol, XLogP of 5.31, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2R,5R)-2-[[(2R)-4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 157220720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).