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

C46H45ClF4N6O4 — CID 156692623

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

tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 156692623) has the molecular formula C46H45ClF4N6O4 and a molecular weight of 857.35 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 156692623
• Molecular Formula: C46H45ClF4N6O4
• Molecular Weight: 857.35 g/mol
• Exact Mass: 856.31
• IUPAC Name: tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-c3ccc(F)c(F)c3F)c(-c3c(Cl)cc4c(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)ncnc4c3F)n2)cc1
• InChI: InChI=1S/C46H45ClF4N6O4/c1-26-20-36(56(23-28-8-12-30(59-6)13-9-28)24-29-10-14-31(60-7)15-11-29)54-43(37(26)32-16-17-35(48)40(50)39(32)49)38-34(47)21-33-42(41(38)51)52-25-53-44(33)57-19-18-55(22-27(57)2)45(58)61-46(3,4)5/h8-17,20-21,25,27H,18-19,22-24H2,1-7H3/t27-/m0/s1
• InChIKey: YSIUFDHOTZYNLT-MHZLTWQESA-N
• XLogP: 10.55
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.35
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 156692623) is tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-c3ccc(F)c(F)c3F)c(-c3c(Cl)cc4c(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)ncnc4c3F)n2)cc1.

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

The InChIKey is YSIUFDHOTZYNLT-MHZLTWQESA-N. The full InChI is InChI=1S/C46H45ClF4N6O4/c1-26-20-36(56(23-28-8-12-30(59-6)13-9-28)24-29-10-14-31(60-7)15-11-29)54-43(37(26)32-16-17-35(48)40(50)39(32)49)38-34(47)21-33-42(41(38)51)52-25-53-44(33)57-19-18-55(22-27(57)2)45(58)61-46(3,4)5/h8-17,20-21,25,27H,18-19,22-24H2,1-7H3/t27-/m0/s1.

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

tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 857.35 g/mol, XLogP of 10.55, 10 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]-4-methyl-3-(2,3,4-trifluorophenyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156692623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).