(3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid

C16H20N8O2 — CID 175149986

IUPAC(3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCn1cc(Nc2nc(N)c3ccn([C@@H]4CCCN(C(=O)O)C4)c3n2)cn1
InChIInChI=1S/C16H20N8O2/c1-22-8-10(7-18-22)19-15-20-13(17)12-4-6-24(14(12)21-15)11-3-2-5-23(9-11)16(25)26/h4,6-8,11H,2-3,5,9H2,1H3,(H,25,26)(H3,17,19,20,21)/t11-/m1/s1
InChIKeyIBRBJBRWYCVKEO-LLVKDONJSA-N
MW356.39 g/mol
LogP1.81
Rot. Bonds3

About (3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid

(3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 175149986) has the molecular formula C16H20N8O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid
PubChem CID175149986
Molecular FormulaC16H20N8O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name(3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCn1cc(Nc2nc(N)c3ccn([C@@H]4CCCN(C(=O)O)C4)c3n2)cn1
InChIInChI=1S/C16H20N8O2/c1-22-8-10(7-18-22)19-15-20-13(17)12-4-6-24(14(12)21-15)11-3-2-5-23(9-11)16(25)26/h4,6-8,11H,2-3,5,9H2,1H3,(H,25,26)(H3,17,19,20,21)/t11-/m1/s1
InChIKeyIBRBJBRWYCVKEO-LLVKDONJSA-N
XLogP1.81
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 71244224
tert-butyl 3-[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 67464003
(3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 175053268
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470505
(3R)-1-[(1-methylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81120044
1-[(1-methylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 43535289
1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420694
2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 54578887
[4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 145336822
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 128954239
3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
CID 54888093
1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470541

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 175149986) is (3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid is Cn1cc(Nc2nc(N)c3ccn([C@@H]4CCCN(C(=O)O)C4)c3n2)cn1.
What is the InChIKey of (3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is IBRBJBRWYCVKEO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N8O2/c1-22-8-10(7-18-22)19-15-20-13(17)12-4-6-24(14(12)21-15)11-3-2-5-23(9-11)16(25)26/h4,6-8,11H,2-3,5,9H2,1H3,(H,25,26)(H3,17,19,20,21)/t11-/m1/s1.
What are the key properties of (3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid?
(3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 356.39 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175149986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).