(3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C17H26N4O2 — CID 97152625

IUPAC(3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(Cc2cnc(NC(C)C)nc2)C1
InChIInChI=1S/C17H26N4O2/c1-4-6-17(15(22)23)7-5-8-21(12-17)11-14-9-18-16(19-10-14)20-13(2)3/h4,9-10,13H,1,5-8,11-12H2,2-3H3,(H,22,23)(H,18,19,20)/t17-/m0/s1
InChIKeyYZYKAMPMFGXZCA-KRWDZBQOSA-N
MW318.42 g/mol
LogP2.54
Rot. Bonds7

About (3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

(3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97152625) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97152625
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(Cc2cnc(NC(C)C)nc2)C1
InChIInChI=1S/C17H26N4O2/c1-4-6-17(15(22)23)7-5-8-21(12-17)11-14-9-18-16(19-10-14)20-13(2)3/h4,9-10,13H,1,5-8,11-12H2,2-3H3,(H,22,23)(H,18,19,20)/t17-/m0/s1
InChIKeyYZYKAMPMFGXZCA-KRWDZBQOSA-N
XLogP2.54
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97152625) is (3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@]1(C(=O)O)CCCN(Cc2cnc(NC(C)C)nc2)C1.
What is the InChIKey of (3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is YZYKAMPMFGXZCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-4-6-17(15(22)23)7-5-8-21(12-17)11-14-9-18-16(19-10-14)20-13(2)3/h4,9-10,13H,1,5-8,11-12H2,2-3H3,(H,22,23)(H,18,19,20)/t17-/m0/s1.
What are the key properties of (3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
(3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97152625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).