(3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C16H21N5O2 — CID 146343654

IUPAC(3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCC1(c2c[nH]c3ncnc(N[C@@H]4CCCN(C(=O)O)C4)c23)CC1
InChIInChI=1S/C16H21N5O2/c1-16(4-5-16)11-7-17-13-12(11)14(19-9-18-13)20-10-3-2-6-21(8-10)15(22)23/h7,9-10H,2-6,8H2,1H3,(H,22,23)(H2,17,18,19,20)/t10-/m1/s1
InChIKeyNDPRWOOYSLIFPH-SNVBAGLBSA-N
MW315.38 g/mol
LogP2.56
Rot. Bonds3

About (3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 146343654) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID146343654
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCC1(c2c[nH]c3ncnc(N[C@@H]4CCCN(C(=O)O)C4)c23)CC1
InChIInChI=1S/C16H21N5O2/c1-16(4-5-16)11-7-17-13-12(11)14(19-9-18-13)20-10-3-2-6-21(8-10)15(22)23/h7,9-10H,2-6,8H2,1H3,(H,22,23)(H2,17,18,19,20)/t10-/m1/s1
InChIKeyNDPRWOOYSLIFPH-SNVBAGLBSA-N
XLogP2.56
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 146343654) is (3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is CC1(c2c[nH]c3ncnc(N[C@@H]4CCCN(C(=O)O)C4)c23)CC1.
What is the InChIKey of (3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is NDPRWOOYSLIFPH-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-16(4-5-16)11-7-17-13-12(11)14(19-9-18-13)20-10-3-2-6-21(8-10)15(22)23/h7,9-10H,2-6,8H2,1H3,(H,22,23)(H2,17,18,19,20)/t10-/m1/s1.
What are the key properties of (3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 315.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 146343654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).