tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate

C48H57ClF3N7O7 — CID 146624943

About tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146624943) has the molecular formula C48H57ClF3N7O7 and a molecular weight of 936.47 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 146624943
• Molecular Formula: C48H57ClF3N7O7
• Molecular Weight: 936.47 g/mol
• Exact Mass: 935.40
• IUPAC Name: tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: COCCN1C[C@H](OC)C[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)ccc3C(F)(F)F)cc2n1
• InChI: InChI=1S/C48H57ClF3N7O7/c1-47(2,3)66-46(60)57-20-18-56(19-21-57)44-38-25-40(49)37(26-41(38)53-45(55-44)65-30-33-24-36(64-7)29-58(33)22-23-61-4)43-39(48(50,51)52)16-17-42(54-43)59(27-31-8-12-34(62-5)13-9-31)28-32-10-14-35(63-6)15-11-32/h8-17,25-26,33,36H,18-24,27-30H2,1-7H3/t33-,36+/m0/s1
• InChIKey: JEOARIRLCOZCAP-MSEJLTFDSA-N
• XLogP: 8.76
• TPSA: 124.08 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.47
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate (CID 146624943) is tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate is COCCN1C[C@H](OC)C[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)ccc3C(F)(F)F)cc2n1.

What is the InChIKey of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is JEOARIRLCOZCAP-MSEJLTFDSA-N. The full InChI is InChI=1S/C48H57ClF3N7O7/c1-47(2,3)66-46(60)57-20-18-56(19-21-57)44-38-25-40(49)37(26-41(38)53-45(55-44)65-30-33-24-36(64-7)29-58(33)22-23-61-4)43-39(48(50,51)52)16-17-42(54-43)59(27-31-8-12-34(62-5)13-9-31)28-32-10-14-35(63-6)15-11-32/h8-17,25-26,33,36H,18-24,27-30H2,1-7H3/t33-,36+/m0/s1.

What are the key properties of tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 936.47 g/mol, XLogP of 8.76, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146624943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).