(3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid

C18H27N5O3 — CID 56918987

IUPAC(3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCCCNc1ncc(CN2C[C@@H](C(=O)O)C[C@@H](C(=O)NC3CC3)C2)cn1
InChIInChI=1S/C18H27N5O3/c1-2-5-19-18-20-7-12(8-21-18)9-23-10-13(6-14(11-23)17(25)26)16(24)22-15-3-4-15/h7-8,13-15H,2-6,9-11H2,1H3,(H,22,24)(H,25,26)(H,19,20,21)/t13-,14+/m1/s1
InChIKeyRSDCDTXPVXSVEI-KGLIPLIRSA-N
MW361.45 g/mol
LogP1.10
Rot. Bonds8

About (3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid

(3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 56918987) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is (3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid
PubChem CID56918987
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name(3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCCCNc1ncc(CN2C[C@@H](C(=O)O)C[C@@H](C(=O)NC3CC3)C2)cn1
InChIInChI=1S/C18H27N5O3/c1-2-5-19-18-20-7-12(8-21-18)9-23-10-13(6-14(11-23)17(25)26)16(24)22-15-3-4-15/h7-8,13-15H,2-6,9-11H2,1H3,(H,22,24)(H,25,26)(H,19,20,21)/t13-,14+/m1/s1
InChIKeyRSDCDTXPVXSVEI-KGLIPLIRSA-N
XLogP1.10
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

3-{1-[(2-amino-5-pyrimidinyl)methyl]-4-piperidinyl}-N-cyclopropylpropanamide
CID 42159894
(3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155532305
(3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155556038
(3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97152625
(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxylic acid
CID 169717845
1-O-tert-butyl 3-O-methyl 5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
CID 169785550
1-O-tert-butyl 3-O-methyl (3S)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
CID 169796729
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
CID 169847022
(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxylic acid
CID 169847029
(3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid
CID 172591537
methyl (3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylate
CID 172592406
(3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-(5-fluoro-2-pyrimidinyl)-3-piperidinecarboxylic acid
CID 56913635

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid (CID 56918987) is (3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid is CCCNc1ncc(CN2C[C@@H](C(=O)O)C[C@@H](C(=O)NC3CC3)C2)cn1.
What is the InChIKey of (3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is RSDCDTXPVXSVEI-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-2-5-19-18-20-7-12(8-21-18)9-23-10-13(6-14(11-23)17(25)26)16(24)22-15-3-4-15/h7-8,13-15H,2-6,9-11H2,1H3,(H,22,24)(H,25,26)(H,19,20,21)/t13-,14+/m1/s1.
What are the key properties of (3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid?
(3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 361.45 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(cyclopropylcarbamoyl)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 56918987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).