tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate

C32H37ClN6O4S — CID 146603714

IUPACtert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1cc2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2cc1-c1ccc(NS(=O)(=O)c2ccccc2Cl)nc1C
InChIInChI=1S/C32H37ClN6O4S/c1-19-16-27-21(18-34-30(38-27)36-22-10-12-23(13-11-22)37-31(40)43-32(3,4)5)17-25(19)24-14-15-29(35-20(24)2)39-44(41,42)28-9-7-6-8-26(28)33/h6-9,14-18,22-23H,10-13H2,1-5H3,(H,35,39)(H,37,40)(H,34,36,38)
InChIKeyIWAWLQCOHZTNNS-UHFFFAOYSA-N
MW637.21 g/mol
LogP7.01
Rot. Bonds7

About tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 146603714) has the molecular formula C32H37ClN6O4S and a molecular weight of 637.21 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID146603714
Molecular FormulaC32H37ClN6O4S
Molecular Weight637.21 g/mol
Exact Mass636.23
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1cc2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2cc1-c1ccc(NS(=O)(=O)c2ccccc2Cl)nc1C
InChIInChI=1S/C32H37ClN6O4S/c1-19-16-27-21(18-34-30(38-27)36-22-10-12-23(13-11-22)37-31(40)43-32(3,4)5)17-25(19)24-14-15-29(35-20(24)2)39-44(41,42)28-9-7-6-8-26(28)33/h6-9,14-18,22-23H,10-13H2,1-5H3,(H,35,39)(H,37,40)(H,34,36,38)
InChIKeyIWAWLQCOHZTNNS-UHFFFAOYSA-N
XLogP7.01
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.21
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate (CID 146603714) is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate is Cc1cc2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2cc1-c1ccc(NS(=O)(=O)c2ccccc2Cl)nc1C.
What is the InChIKey of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is IWAWLQCOHZTNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O4S/c1-19-16-27-21(18-34-30(38-27)36-22-10-12-23(13-11-22)37-31(40)43-32(3,4)5)17-25(19)24-14-15-29(35-20(24)2)39-44(41,42)28-9-7-6-8-26(28)33/h6-9,14-18,22-23H,10-13H2,1-5H3,(H,35,39)(H,37,40)(H,34,36,38).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 637.21 g/mol, XLogP of 7.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 146603714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).