6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine

C25H23F2N5O2S — CID 24960751

IUPAC6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine
SMILESCS(=O)(=O)C1CCN(c2nc(NCc3ccc(F)cc3)nc3ccc(-c4ccc(F)cc4)nc23)C1
InChIInChI=1S/C25H23F2N5O2S/c1-35(33,34)20-12-13-32(15-20)24-23-22(11-10-21(29-23)17-4-8-19(27)9-5-17)30-25(31-24)28-14-16-2-6-18(26)7-3-16/h2-11,20H,12-15H2,1H3,(H,28,30,31)
InChIKeyQQCYHTFGOHDIRD-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.21
Rot. Bonds6

About 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine

6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine (PubChem CID 24960751) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine
PubChem CID24960751
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine
SMILESCS(=O)(=O)C1CCN(c2nc(NCc3ccc(F)cc3)nc3ccc(-c4ccc(F)cc4)nc23)C1
InChIInChI=1S/C25H23F2N5O2S/c1-35(33,34)20-12-13-32(15-20)24-23-22(11-10-21(29-23)17-4-8-19(27)9-5-17)30-25(31-24)28-14-16-2-6-18(26)7-3-16/h2-11,20H,12-15H2,1H3,(H,28,30,31)
InChIKeyQQCYHTFGOHDIRD-UHFFFAOYSA-N
XLogP4.21
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 46174637
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
4-amino-6-[[(1S)-1-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49872927
2-[4-(methylsulfonyl)-1-piperazinyl]-N-(1-phenylethyl)-4-quinazolinamine
CID 2954542
2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 44129212
2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 45379922
4-[[[6-(4-Fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 49773618
6-(3-Fluoro-5-(2-(pyrrolidin-1-yl)ethylamino)phenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 72703724
4-N-butyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 153014776
6-benzyl-4-N-butylpyrido[3,2-d]pyrimidine-2,4-diamine
CID 166632022
2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 130419017
(3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 134822683

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine?
The IUPAC name of 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine (CID 24960751) is 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine is CS(=O)(=O)C1CCN(c2nc(NCc3ccc(F)cc3)nc3ccc(-c4ccc(F)cc4)nc23)C1.
What is the InChIKey of 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine?
The InChIKey is QQCYHTFGOHDIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-35(33,34)20-12-13-32(15-20)24-23-22(11-10-21(29-23)17-4-8-19(27)9-5-17)30-25(31-24)28-14-16-2-6-18(26)7-3-16/h2-11,20H,12-15H2,1H3,(H,28,30,31).
What are the key properties of 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine?
6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine has a molecular weight of 495.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(3-methylsulfonylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 24960751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).