4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile

C22H24FN7 — CID 176670902

IUPAC4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)c2c(N)nc(NC3CCN(Cc4ccc(C#N)cc4)CC3F)nc2n1
InChIInChI=1S/C22H24FN7/c1-13-9-14(2)26-21-19(13)20(25)28-22(29-21)27-18-7-8-30(12-17(18)23)11-16-5-3-15(10-24)4-6-16/h3-6,9,17-18H,7-8,11-12H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyKAARVNDDPFHXDF-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.12
Rot. Bonds4

About 4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile

4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile (PubChem CID 176670902) has the molecular formula C22H24FN7 and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile
PubChem CID176670902
Molecular FormulaC22H24FN7
Molecular Weight405.48 g/mol
Exact Mass405.21
IUPAC Name4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)c2c(N)nc(NC3CCN(Cc4ccc(C#N)cc4)CC3F)nc2n1
InChIInChI=1S/C22H24FN7/c1-13-9-14(2)26-21-19(13)20(25)28-22(29-21)27-18-7-8-30(12-17(18)23)11-16-5-3-15(10-24)4-6-16/h3-6,9,17-18H,7-8,11-12H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyKAARVNDDPFHXDF-UHFFFAOYSA-N
XLogP3.12
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]methyl]phenyl]methanol
CID 176671009
4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 176670877
2-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671273
2-N-[1-[[4-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671359
5,7-dimethyl-2-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670757
2-N-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670711
5,7-dimethyl-2-N-[1-[(3-methylsulfinylphenyl)methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670811
5,7-dimethyl-2-N-[1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671106
4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 171994900
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
2-N-(1-ethylpyrrolidin-3-yl)-4-N,5,7-trimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671186
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile (CID 176670902) is 4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile is Cc1cc(C)c2c(N)nc(NC3CCN(Cc4ccc(C#N)cc4)CC3F)nc2n1.
What is the InChIKey of 4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile?
The InChIKey is KAARVNDDPFHXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7/c1-13-9-14(2)26-21-19(13)20(25)28-22(29-21)27-18-7-8-30(12-17(18)23)11-16-5-3-15(10-24)4-6-16/h3-6,9,17-18H,7-8,11-12H2,1-2H3,(H3,25,26,27,28,29).
What are the key properties of 4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile?
4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile has a molecular weight of 405.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 176670902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).