N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide

C30H34F2N6O2S — CID 154686843

IUPACN-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide
SMILESCOCc1cc(-c2ccc(NS(=O)Cc3ccc(F)cc3)c(F)c2)nc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H34F2N6O2S/c1-38(2)24-11-9-23(10-12-24)34-30-33-16-28-29(36-30)21(17-40-3)15-27(35-28)20-6-13-26(25(32)14-20)37-41(39)18-19-4-7-22(31)8-5-19/h4-8,13-16,23-24,37H,9-12,17-18H2,1-3H3,(H,33,34,36)
InChIKeyQCVHNJRLZDCQHU-UHFFFAOYSA-N
MW580.71 g/mol
LogP5.68
Rot. Bonds10

About N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide

N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide (PubChem CID 154686843) has the molecular formula C30H34F2N6O2S and a molecular weight of 580.71 g/mol. Its IUPAC name is N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide.

Molecular Properties

Compound NameN-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide
PubChem CID154686843
Molecular FormulaC30H34F2N6O2S
Molecular Weight580.71 g/mol
Exact Mass580.24
IUPAC NameN-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide
SMILESCOCc1cc(-c2ccc(NS(=O)Cc3ccc(F)cc3)c(F)c2)nc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H34F2N6O2S/c1-38(2)24-11-9-23(10-12-24)34-30-33-16-28-29(36-30)21(17-40-3)15-27(35-28)20-6-13-26(25(32)14-20)37-41(39)18-19-4-7-22(31)8-5-19/h4-8,13-16,23-24,37H,9-12,17-18H2,1-3H3,(H,33,34,36)
InChIKeyQCVHNJRLZDCQHU-UHFFFAOYSA-N
XLogP5.68
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide with MolForge

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Related Compounds

1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 164983037
N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine
CID 154687047
tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687053
6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
CID 164975801
1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 164986996
4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 165109591
N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide
CID 162617687
2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline
CID 167194570
tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 154687021
tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154686972
tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 175179816
8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
CID 164959268

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide?
The IUPAC name of N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide (CID 154686843) is N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide.
What is the SMILES notation for N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide?
The canonical SMILES for N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide is COCc1cc(-c2ccc(NS(=O)Cc3ccc(F)cc3)c(F)c2)nc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide?
The InChIKey is QCVHNJRLZDCQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O2S/c1-38(2)24-11-9-23(10-12-24)34-30-33-16-28-29(36-30)21(17-40-3)15-27(35-28)20-6-13-26(25(32)14-20)37-41(39)18-19-4-7-22(31)8-5-19/h4-8,13-16,23-24,37H,9-12,17-18H2,1-3H3,(H,33,34,36).
What are the key properties of N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide?
N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide has a molecular weight of 580.71 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide is sourced from PubChem (CID 154686843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).