N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide

C28H29ClF2N6O3S — CID 137351779

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(C)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1
InChIInChI=1S/C28H29ClF2N6O3S/c1-28(30,31)21-14-16(13-17-15-33-27(36-25(17)21)34-19-9-7-18(32)8-10-19)20-11-12-24(35-26(20)40-2)37-41(38,39)23-6-4-3-5-22(23)29/h3-6,11-15,18-19H,7-10,32H2,1-2H3,(H,35,37)(H,33,34,36)
InChIKeyVXLXOGUPTFZJHM-UHFFFAOYSA-N
MW603.10 g/mol
LogP5.95
Rot. Bonds8

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide

N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 137351779) has the molecular formula C28H29ClF2N6O3S and a molecular weight of 603.10 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide
PubChem CID137351779
Molecular FormulaC28H29ClF2N6O3S
Molecular Weight603.10 g/mol
Exact Mass602.17
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(C)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1
InChIInChI=1S/C28H29ClF2N6O3S/c1-28(30,31)21-14-16(13-17-15-33-27(36-25(17)21)34-19-9-7-18(32)8-10-19)20-11-12-24(35-26(20)40-2)37-41(38,39)23-6-4-3-5-22(23)29/h3-6,11-15,18-19H,7-10,32H2,1-2H3,(H,35,37)(H,33,34,36)
InChIKeyVXLXOGUPTFZJHM-UHFFFAOYSA-N
XLogP5.95
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.10
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 137351779) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide is COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(C)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is VXLXOGUPTFZJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N6O3S/c1-28(30,31)21-14-16(13-17-15-33-27(36-25(17)21)34-19-9-7-18(32)8-10-19)20-11-12-24(35-26(20)40-2)37-41(38,39)23-6-4-3-5-22(23)29/h3-6,11-15,18-19H,7-10,32H2,1-2H3,(H,35,37)(H,33,34,36).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 603.10 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137351779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).