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

C33H39ClN6O4S — CID 146603614

IUPACtert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc2cc1C
InChIInChI=1S/C33H39ClN6O4S/c1-6-27-24(15-16-30(38-27)40-45(42,43)29-10-8-7-9-26(29)34)25-18-21-19-35-31(39-28(21)17-20(25)2)36-22-11-13-23(14-12-22)37-32(41)44-33(3,4)5/h7-10,15-19,22-23H,6,11-14H2,1-5H3,(H,37,41)(H,38,40)(H,35,36,39)
InChIKeyVUTFTZHINGHPEC-UHFFFAOYSA-N
MW651.23 g/mol
LogP7.26
Rot. Bonds8

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

tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 146603614) has the molecular formula C33H39ClN6O4S and a molecular weight of 651.23 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID146603614
Molecular FormulaC33H39ClN6O4S
Molecular Weight651.23 g/mol
Exact Mass650.24
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc2cc1C
InChIInChI=1S/C33H39ClN6O4S/c1-6-27-24(15-16-30(38-27)40-45(42,43)29-10-8-7-9-26(29)34)25-18-21-19-35-31(39-28(21)17-20(25)2)36-22-11-13-23(14-12-22)37-32(41)44-33(3,4)5/h7-10,15-19,22-23H,6,11-14H2,1-5H3,(H,37,41)(H,38,40)(H,35,36,39)
InChIKeyVUTFTZHINGHPEC-UHFFFAOYSA-N
XLogP7.26
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.23
LogP ≤ 57.26
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-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate (CID 146603614) is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-ethyl-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-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate is CCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc2cc1C.
What is the InChIKey of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is VUTFTZHINGHPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN6O4S/c1-6-27-24(15-16-30(38-27)40-45(42,43)29-10-8-7-9-26(29)34)25-18-21-19-35-31(39-28(21)17-20(25)2)36-22-11-13-23(14-12-22)37-32(41)44-33(3,4)5/h7-10,15-19,22-23H,6,11-14H2,1-5H3,(H,37,41)(H,38,40)(H,35,36,39).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 651.23 g/mol, XLogP of 7.26, 8 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-ethyl-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 146603614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).