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

C12H14ClN5O2 — CID 175145150

IUPAC3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Nc2nc(Cl)nc3[nH]ccc23)C1
InChIInChI=1S/C12H14ClN5O2/c13-11-16-9-8(3-4-14-9)10(17-11)15-7-2-1-5-18(6-7)12(19)20/h3-4,7H,1-2,5-6H2,(H,19,20)(H2,14,15,16,17)
InChIKeyDIIZMHIABWHJEI-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.17
Rot. Bonds2

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

3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid (PubChem CID 175145150) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
PubChem CID175145150
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Name3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Nc2nc(Cl)nc3[nH]ccc23)C1
InChIInChI=1S/C12H14ClN5O2/c13-11-16-9-8(3-4-14-9)10(17-11)15-7-2-1-5-18(6-7)12(19)20/h3-4,7H,1-2,5-6H2,(H,19,20)(H2,14,15,16,17)
InChIKeyDIIZMHIABWHJEI-UHFFFAOYSA-N
XLogP2.17
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 175145149
3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid
CID 118115660
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
3-[(2-chloro-5-methylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 89401167
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 142755077
[(3S)-3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]piperidin-1-yl]-(furan-2-yl)methanone
CID 95719033
1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155166055
3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 175135859
1-[(3S)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 158351651
2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 56968326
2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906701

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid (CID 175145150) is 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid is O=C(O)N1CCCC(Nc2nc(Cl)nc3[nH]ccc23)C1.
What is the InChIKey of 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
The InChIKey is DIIZMHIABWHJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c13-11-16-9-8(3-4-14-9)10(17-11)15-7-2-1-5-18(6-7)12(19)20/h3-4,7H,1-2,5-6H2,(H,19,20)(H2,14,15,16,17).
What are the key properties of 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid has a molecular weight of 295.73 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175145150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).