N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine

C26H34F4N6S — CID 154687047

IUPACN-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine
SMILESCCc1cc(-c2ccc(NSCCC(F)(F)F)c(F)c2)nc2cnc(NC3CCCCC3)nc12.CNC
InChIInChI=1S/C24H27F4N5S.C2H7N/c1-2-15-13-20(16-8-9-19(18(25)12-16)33-34-11-10-24(26,27)28)31-21-14-29-23(32-22(15)21)30-17-6-4-3-5-7-17;1-3-2/h8-9,12-14,17,33H,2-7,10-11H2,1H3,(H,29,30,32);3H,1-2H3
InChIKeyNCPARUSROWCGEX-UHFFFAOYSA-N
MW538.66 g/mol
LogP6.99
Rot. Bonds8

About N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine

N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine (PubChem CID 154687047) has the molecular formula C26H34F4N6S and a molecular weight of 538.66 g/mol. Its IUPAC name is N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine.

Molecular Properties

Compound NameN-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine
PubChem CID154687047
Molecular FormulaC26H34F4N6S
Molecular Weight538.66 g/mol
Exact Mass538.25
IUPAC NameN-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine
SMILESCCc1cc(-c2ccc(NSCCC(F)(F)F)c(F)c2)nc2cnc(NC3CCCCC3)nc12.CNC
InChIInChI=1S/C24H27F4N5S.C2H7N/c1-2-15-13-20(16-8-9-19(18(25)12-16)33-34-11-10-24(26,27)28)31-21-14-29-23(32-22(15)21)30-17-6-4-3-5-7-17;1-3-2/h8-9,12-14,17,33H,2-7,10-11H2,1H3,(H,29,30,32);3H,1-2H3
InChIKeyNCPARUSROWCGEX-UHFFFAOYSA-N
XLogP6.99
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine
CID 142488948
tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687053
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
6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine
CID 142590442
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
N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide
CID 162617687
N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-1-(4-fluorophenyl)methanesulfinamide
CID 154686843
1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol
CID 154687033
N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 167133046
6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine
CID 142590509
tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154686798
N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 155399481

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine?
The IUPAC name of N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine (CID 154687047) is N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine.
What is the SMILES notation for N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine?
The canonical SMILES for N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine is CCc1cc(-c2ccc(NSCCC(F)(F)F)c(F)c2)nc2cnc(NC3CCCCC3)nc12.CNC.
What is the InChIKey of N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine?
The InChIKey is NCPARUSROWCGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N5S.C2H7N/c1-2-15-13-20(16-8-9-19(18(25)12-16)33-34-11-10-24(26,27)28)31-21-14-29-23(32-22(15)21)30-17-6-4-3-5-7-17;1-3-2/h8-9,12-14,17,33H,2-7,10-11H2,1H3,(H,29,30,32);3H,1-2H3.
What are the key properties of N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine?
N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine has a molecular weight of 538.66 g/mol, XLogP of 6.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine is sourced from PubChem (CID 154687047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).