(3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid

C17H22N8O3 — CID 175053268

IUPAC(3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESNC(=O)c1cnc(Nc2cnn([C@@H]3CCCN(C(=O)O)C3)c2)nc1NC1CC1
InChIInChI=1S/C17H22N8O3/c18-14(26)13-7-19-16(23-15(13)21-10-3-4-10)22-11-6-20-25(8-11)12-2-1-5-24(9-12)17(27)28/h6-8,10,12H,1-5,9H2,(H2,18,26)(H,27,28)(H2,19,21,22,23)/t12-/m1/s1
InChIKeyMLHRERYQUSSWAA-GFCCVEGCSA-N
MW386.42 g/mol
LogP1.40
Rot. Bonds6

About (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid

(3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 175053268) has the molecular formula C17H22N8O3 and a molecular weight of 386.42 g/mol. Its IUPAC name is (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID175053268
Molecular FormulaC17H22N8O3
Molecular Weight386.42 g/mol
Exact Mass386.18
IUPAC Name(3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESNC(=O)c1cnc(Nc2cnn([C@@H]3CCCN(C(=O)O)C3)c2)nc1NC1CC1
InChIInChI=1S/C17H22N8O3/c18-14(26)13-7-19-16(23-15(13)21-10-3-4-10)22-11-6-20-25(8-11)12-2-1-5-24(9-12)17(27)28/h6-8,10,12H,1-5,9H2,(H2,18,26)(H,27,28)(H2,19,21,22,23)/t12-/m1/s1
InChIKeyMLHRERYQUSSWAA-GFCCVEGCSA-N
XLogP1.40
TPSA151.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 155668460
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139095
4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126828
4-(2-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126719
N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide
CID 155126836
4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126911
4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139098
4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155138673
4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139181
4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 175053107
4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139017
4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139197

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 175053268) is (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid is NC(=O)c1cnc(Nc2cnn([C@@H]3CCCN(C(=O)O)C3)c2)nc1NC1CC1.
What is the InChIKey of (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is MLHRERYQUSSWAA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N8O3/c18-14(26)13-7-19-16(23-15(13)21-10-3-4-10)22-11-6-20-25(8-11)12-2-1-5-24(9-12)17(27)28/h6-8,10,12H,1-5,9H2,(H2,18,26)(H,27,28)(H2,19,21,22,23)/t12-/m1/s1.
What are the key properties of (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
(3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 386.42 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175053268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).