tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C41H45F2IN6O4 — CID 158665993

About tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 158665993) has the molecular formula C41H45F2IN6O4 and a molecular weight of 850.75 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 158665993
• Molecular Formula: C41H45F2IN6O4
• Molecular Weight: 850.75 g/mol
• Exact Mass: 850.25
• IUPAC Name: tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(I)c(-c3c(C)cc4c(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)nc(F)nc4c3F)n2)cc1
• InChI: InChI=1S/C41H45F2IN6O4/c1-24-19-31-36(46-39(43)47-38(31)50-18-17-48(21-26(50)3)40(51)54-41(4,5)6)34(42)33(24)37-35(44)25(2)20-32(45-37)49(22-27-9-13-29(52-7)14-10-27)23-28-11-15-30(53-8)16-12-28/h9-16,19-20,26H,17-18,21-23H2,1-8H3/t26-/m0/s1
• InChIKey: IDIYXESJGLGTKV-SANMLTNESA-N
• XLogP: 8.86
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.75
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 158665993) is tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(I)c(-c3c(C)cc4c(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)nc(F)nc4c3F)n2)cc1.

What is the InChIKey of tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is IDIYXESJGLGTKV-SANMLTNESA-N. The full InChI is InChI=1S/C41H45F2IN6O4/c1-24-19-31-36(46-39(43)47-38(31)50-18-17-48(21-26(50)3)40(51)54-41(4,5)6)34(42)33(24)37-35(44)25(2)20-32(45-37)49(22-27-9-13-29(52-7)14-10-27)23-28-11-15-30(53-8)16-12-28/h9-16,19-20,26H,17-18,21-23H2,1-8H3/t26-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 850.75 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 158665993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).