4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid

C14H13ClN6O2S2 — CID 87256387

IUPAC4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
SMILESN#Cc1cnc(Nc2cc(Cl)nc(SC3CCN(C(=O)O)CC3)n2)s1
InChIInChI=1S/C14H13ClN6O2S2/c15-10-5-11(19-12-17-7-9(6-16)25-12)20-13(18-10)24-8-1-3-21(4-2-8)14(22)23/h5,7-8H,1-4H2,(H,22,23)(H,17,18,19,20)
InChIKeyMZFKJPRYFUMVAY-UHFFFAOYSA-N
MW396.89 g/mol
LogP3.44
Rot. Bonds4

About 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid

4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid (PubChem CID 87256387) has the molecular formula C14H13ClN6O2S2 and a molecular weight of 396.89 g/mol. Its IUPAC name is 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
PubChem CID87256387
Molecular FormulaC14H13ClN6O2S2
Molecular Weight396.89 g/mol
Exact Mass396.02
IUPAC Name4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
SMILESN#Cc1cnc(Nc2cc(Cl)nc(SC3CCN(C(=O)O)CC3)n2)s1
InChIInChI=1S/C14H13ClN6O2S2/c15-10-5-11(19-12-17-7-9(6-16)25-12)20-13(18-10)24-8-1-3-21(4-2-8)14(22)23/h5,7-8H,1-4H2,(H,22,23)(H,17,18,19,20)
InChIKeyMZFKJPRYFUMVAY-UHFFFAOYSA-N
XLogP3.44
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-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

Related Compounds

4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
CID 87256398
2-[[6-(4-methylpiperazin-1-yl)-2-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 58263874
tert-butyl N-[2-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylethyl]carbamate
CID 86653417
tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate
CID 58263737
5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile
CID 58263456
2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidin-1-yl]acetic acid
CID 87696675
2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87696576
6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 72550517
2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 58263893
2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87695655
2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 86644131
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 18506929

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid (CID 87256387) is 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid is N#Cc1cnc(Nc2cc(Cl)nc(SC3CCN(C(=O)O)CC3)n2)s1.
What is the InChIKey of 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid?
The InChIKey is MZFKJPRYFUMVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O2S2/c15-10-5-11(19-12-17-7-9(6-16)25-12)20-13(18-10)24-8-1-3-21(4-2-8)14(22)23/h5,7-8H,1-4H2,(H,22,23)(H,17,18,19,20).
What are the key properties of 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid?
4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid has a molecular weight of 396.89 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 87256387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).