8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine

C21H29F3N6O2S — CID 170234582

IUPAC8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCC(F)c1cc2cnc(N[C@H]3CCN(S(C)(=O)=O)C[C@H]3C)nc2c(N[C@@H]2CCCC2(F)F)n1
InChIInChI=1S/C21H29F3N6O2S/c1-12-11-30(33(3,31)32)8-6-15(12)27-20-25-10-14-9-16(13(2)22)26-19(18(14)29-20)28-17-5-4-7-21(17,23)24/h9-10,12-13,15,17H,4-8,11H2,1-3H3,(H,26,28)(H,25,27,29)/t12-,13?,15+,17-/m1/s1
InChIKeyITHQWOHLXFFFEB-AOEARVSXSA-N
MW486.56 g/mol
LogP3.74
Rot. Bonds6

About 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 170234582) has the molecular formula C21H29F3N6O2S and a molecular weight of 486.56 g/mol. Its IUPAC name is 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID170234582
Molecular FormulaC21H29F3N6O2S
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Name8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCC(F)c1cc2cnc(N[C@H]3CCN(S(C)(=O)=O)C[C@H]3C)nc2c(N[C@@H]2CCCC2(F)F)n1
InChIInChI=1S/C21H29F3N6O2S/c1-12-11-30(33(3,31)32)8-6-15(12)27-20-25-10-14-9-16(13(2)22)26-19(18(14)29-20)28-17-5-4-7-21(17,23)24/h9-10,12-13,15,17H,4-8,11H2,1-3H3,(H,26,28)(H,25,27,29)/t12-,13?,15+,17-/m1/s1
InChIKeyITHQWOHLXFFFEB-AOEARVSXSA-N
XLogP3.74
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Related Compounds

4-[[8-[(2,2-difluorocyclopentyl)amino]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methylpiperidine-1-sulfonamide
CID 170235838
CID 177186337
CID 177186337
cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol
CID 169076020
2-[5-fluoro-2-[[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-3-methylspiro[5H-thieno[2,3-c]pyrrole-6,1'-cyclopropane]-4-one
CID 169025848
8-(5,5-difluoro-2,8-diazaspiro[3.5]nonan-2-yl)-6-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 170686778
5-(4,4-difluorocyclohexyl)oxy-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 175814727
cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
CID 134253044
2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile
CID 167090225
8-cyclopentyl-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458866
7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 178081158
2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine
CID 171802407
(E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one
CID 163795284

Frequently Asked Questions

What is the IUPAC name of 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 170234582) is 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine is CC(F)c1cc2cnc(N[C@H]3CCN(S(C)(=O)=O)C[C@H]3C)nc2c(N[C@@H]2CCCC2(F)F)n1.
What is the InChIKey of 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is ITHQWOHLXFFFEB-AOEARVSXSA-N. The full InChI is InChI=1S/C21H29F3N6O2S/c1-12-11-30(33(3,31)32)8-6-15(12)27-20-25-10-14-9-16(13(2)22)26-19(18(14)29-20)28-17-5-4-7-21(17,23)24/h9-10,12-13,15,17H,4-8,11H2,1-3H3,(H,26,28)(H,25,27,29)/t12-,13?,15+,17-/m1/s1.
What are the key properties of 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 486.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 170234582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).