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

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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).