4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide

C19H19ClF3N7O — CID 118053777

IUPAC4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide
SMILESN#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@H](c2ccc(Cl)cc2)C(F)(F)F)CC1
InChIInChI=1S/C19H19ClF3N7O/c20-12-3-1-11(2-4-12)14(19(21,22)23)29-17(31)18(26)5-7-30(8-6-18)16-13(9-24)15(25)27-10-28-16/h1-4,10,14H,5-8,26H2,(H,29,31)(H2,25,27,28)/t14-/m1/s1
InChIKeyUKBYBWXPHLYWKC-CQSZACIVSA-N
MW453.86 g/mol
LogP2.30
Rot. Bonds4

About 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide

4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide (PubChem CID 118053777) has the molecular formula C19H19ClF3N7O and a molecular weight of 453.86 g/mol. Its IUPAC name is 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide
PubChem CID118053777
Molecular FormulaC19H19ClF3N7O
Molecular Weight453.86 g/mol
Exact Mass453.13
IUPAC Name4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide
SMILESN#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@H](c2ccc(Cl)cc2)C(F)(F)F)CC1
InChIInChI=1S/C19H19ClF3N7O/c20-12-3-1-11(2-4-12)14(19(21,22)23)29-17(31)18(26)5-7-30(8-6-18)16-13(9-24)15(25)27-10-28-16/h1-4,10,14H,5-8,26H2,(H,29,31)(H2,25,27,28)/t14-/m1/s1
InChIKeyUKBYBWXPHLYWKC-CQSZACIVSA-N
XLogP2.30
TPSA133.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 164762118
N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442114
4-Amino-N-(4-chlorobenzyl)-1-(8-oxo-8,9-dihydro-7H-purin-6-yl)-piperidine-4-carboxamide
CID 23658126
(5S)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038020
N-((2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl)-2-methyl-2-(pyrimidin-4-ylamino)propanamide
CID 45486645
5-[(4-Chlorophenyl)methyl]-7-ethyl-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 51358933
2-(4-(2-(4-Chlorophenethylamino)pyrimidin-4-yl)piperazin-1-yl)-1-(piperidin-1-yl)ethanone
CID 54584942
N-benzyl-2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)piperazin-1-yl)-N-ethylacetamide
CID 54585913
1-[4-[(4-Chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 56658922
[4-[(4-Chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-cyclopropylmethanone
CID 56665733
N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide
CID 56682640
2-Amino-1-[4-(6-amino-5-chloropyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 76332810

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide (CID 118053777) is 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide is N#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@H](c2ccc(Cl)cc2)C(F)(F)F)CC1.
What is the InChIKey of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide?
The InChIKey is UKBYBWXPHLYWKC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19ClF3N7O/c20-12-3-1-11(2-4-12)14(19(21,22)23)29-17(31)18(26)5-7-30(8-6-18)16-13(9-24)15(25)27-10-28-16/h1-4,10,14H,5-8,26H2,(H,29,31)(H2,25,27,28)/t14-/m1/s1.
What are the key properties of 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide?
4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide has a molecular weight of 453.86 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide is sourced from PubChem (CID 118053777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).