4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one

C22H23F3N6O — CID 162680081

IUPAC4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2c(n1)=NC(=O)C(C1=CCNCC1)C=2
InChIInChI=1S/C22H23F3N6O/c1-11(14-7-15(22(23,24)25)9-16(26)8-14)28-19-18-10-17(13-3-5-27-6-4-13)21(32)31-20(18)30-12(2)29-19/h3,7-11,17,27H,4-6,26H2,1-2H3,(H,28,29,30,31,32)/t11-,17?/m1/s1
InChIKeyGIDXQTFHELWASS-VCQTYVLVSA-N
MW444.46 g/mol
LogP2.04
Rot. Bonds4

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162680081) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID162680081
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2c(n1)=NC(=O)C(C1=CCNCC1)C=2
InChIInChI=1S/C22H23F3N6O/c1-11(14-7-15(22(23,24)25)9-16(26)8-14)28-19-18-10-17(13-3-5-27-6-4-13)21(32)31-20(18)30-12(2)29-19/h3,7-11,17,27H,4-6,26H2,1-2H3,(H,28,29,30,31,32)/t11-,17?/m1/s1
InChIKeyGIDXQTFHELWASS-VCQTYVLVSA-N
XLogP2.04
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one (CID 162680081) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2c(n1)=NC(=O)C(C1=CCNCC1)C=2.
What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GIDXQTFHELWASS-VCQTYVLVSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-11(14-7-15(22(23,24)25)9-16(26)8-14)28-19-18-10-17(13-3-5-27-6-4-13)21(32)31-20(18)30-12(2)29-19/h3,7-11,17,27H,4-6,26H2,1-2H3,(H,28,29,30,31,32)/t11-,17?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 444.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-6H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162680081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).