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

C29H31ClF2N6O3S — CID 142488979

IUPACN-[5-[2-[(4-aminocyclohexyl)methylamino]-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(NCC3CCC(N)CC3)ncc2c1
InChIInChI=1S/C29H31ClF2N6O3S/c1-29(31,32)22-14-18(13-19-16-35-28(37-26(19)22)34-15-17-7-9-20(33)10-8-17)21-11-12-25(36-27(21)41-2)38-42(39,40)24-6-4-3-5-23(24)30/h3-6,11-14,16-17,20H,7-10,15,33H2,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyNJPVVUALOSLCDG-UHFFFAOYSA-N
MW617.12 g/mol
LogP6.20
Rot. Bonds9

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

N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 142488979) has the molecular formula C29H31ClF2N6O3S and a molecular weight of 617.12 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide
PubChem CID142488979
Molecular FormulaC29H31ClF2N6O3S
Molecular Weight617.12 g/mol
Exact Mass616.18
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)methylamino]-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(NCC3CCC(N)CC3)ncc2c1
InChIInChI=1S/C29H31ClF2N6O3S/c1-29(31,32)22-14-18(13-19-16-35-28(37-26(19)22)34-15-17-7-9-20(33)10-8-17)21-11-12-25(36-27(21)41-2)38-42(39,40)24-6-4-3-5-23(24)30/h3-6,11-14,16-17,20H,7-10,15,33H2,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyNJPVVUALOSLCDG-UHFFFAOYSA-N
XLogP6.20
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.12
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide
CID 135197583
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178110
N-[5-(2-amino-4-pyridin-4-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 122178113
N-[2-methoxy-5-[4-(piperidin-4-ylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 155528302
2,4-difluoro-N-[2-methoxy-5-[4-(4-morpholinyl)-6-quinazolinyl]-3-pyridinyl]Benzenesulfonamide
CID 57545876
N-[5-(2-amino-3-phenyl-6-quinolyl)-2-methoxy-3-pyridyl]-2,4-difluoro-benzenesulfonamide
CID 66800530
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662244
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662245
2,4-difluoro-N-[2-methoxy-5-[4-(2-morpholin-4-ylethylamino)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 145967651
N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-6-(6-methoxy-3-pyridinyl)quinazolin-4-amine
CID 145969505
N-(3-chloro-4-methoxyphenyl)-6-(3-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
CID 145977463
US11534443, Example 45
CID 135197710

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 142488979) is N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)methylamino]-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(NCC3CCC(N)CC3)ncc2c1.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is NJPVVUALOSLCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N6O3S/c1-29(31,32)22-14-18(13-19-16-35-28(37-26(19)22)34-15-17-7-9-20(33)10-8-17)21-11-12-25(36-27(21)41-2)38-42(39,40)24-6-4-3-5-23(24)30/h3-6,11-14,16-17,20H,7-10,15,33H2,1-2H3,(H,36,38)(H,34,35,37).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 617.12 g/mol, XLogP of 6.20, 9 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)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 142488979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).