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

C40H42F3IN6O4 — CID 146652155

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

tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,6,8-trifluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146652155) has the molecular formula C40H42F3IN6O4 and a molecular weight of 854.71 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,6,8-trifluoroquinazolin-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]-2,6,8-trifluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 146652155
• Molecular Formula: C40H42F3IN6O4
• Molecular Weight: 854.71 g/mol
• Exact Mass: 854.23
• IUPAC Name: tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,6,8-trifluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(I)c(-c3c(F)cc4c(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)nc(F)nc4c3F)n2)cc1
• InChI: InChI=1S/C40H42F3IN6O4/c1-23-18-31(49(21-25-8-12-27(52-6)13-9-25)22-26-10-14-28(53-7)15-11-26)45-36(34(23)44)32-30(41)19-29-35(33(32)42)46-38(43)47-37(29)50-17-16-48(20-24(50)2)39(51)54-40(3,4)5/h8-15,18-19,24H,16-17,20-22H2,1-7H3/t24-/m0/s1
• InChIKey: JVDKJZBCAOZBCB-DEOSSOPVSA-N
• XLogP: 8.69
• 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	854.71
LogP ≤ 5	8.69
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]-2,6,8-trifluoroquinazolin-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]-2,6,8-trifluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146652155) is tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,6,8-trifluoroquinazolin-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]-2,6,8-trifluoroquinazolin-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]-2,6,8-trifluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(I)c(-c3c(F)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]-2,6,8-trifluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is JVDKJZBCAOZBCB-DEOSSOPVSA-N. The full InChI is InChI=1S/C40H42F3IN6O4/c1-23-18-31(49(21-25-8-12-27(52-6)13-9-25)22-26-10-14-28(53-7)15-11-26)45-36(34(23)44)32-30(41)19-29-35(33(32)42)46-38(43)47-37(29)50-17-16-48(20-24(50)2)39(51)54-40(3,4)5/h8-15,18-19,24H,16-17,20-22H2,1-7H3/t24-/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]-2,6,8-trifluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-iodo-4-methyl-2-pyridinyl]-2,6,8-trifluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 854.71 g/mol, XLogP of 8.69, 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]-2,6,8-trifluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146652155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).