tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate

C35H43N5O4S — CID 158803169

About tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 158803169) has the molecular formula C35H43N5O4S and a molecular weight of 629.83 g/mol. Its IUPAC name is tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 158803169
• Molecular Formula: C35H43N5O4S
• Molecular Weight: 629.83 g/mol
• Exact Mass: 629.30
• IUPAC Name: tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate
• SMILES: CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3C)nc2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
• InChI: InChI=1S/C35H43N5O4S/c1-7-24-18-25(30-17-16-29(37-23(30)3)21-45(42,43)31-11-9-8-10-22(31)2)19-26-20-36-33(40-32(24)26)38-27-12-14-28(15-13-27)39-34(41)44-35(4,5)6/h8-11,16-20,27-28H,7,12-15,21H2,1-6H3,(H,39,41)(H,36,38,40)
• InChIKey: QKQHPISNEIGQFV-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 123.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.83
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate (CID 158803169) is tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3C)nc2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.

What is the InChIKey of tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is QKQHPISNEIGQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O4S/c1-7-24-18-25(30-17-16-29(37-23(30)3)21-45(42,43)31-11-9-8-10-22(31)2)19-26-20-36-33(40-32(24)26)38-27-12-14-28(15-13-27)39-34(41)44-35(4,5)6/h8-11,16-20,27-28H,7,12-15,21H2,1-6H3,(H,39,41)(H,36,38,40).

What are the key properties of tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 629.83 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 158803169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).