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

C19H24N8O2S2 — CID 87256398

IUPAC4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
SMILESCN1CCN(c2cc(Nc3ncc(C#N)s3)nc(SC3CCN(C(=O)O)CC3)n2)CC1
InChIInChI=1S/C19H24N8O2S2/c1-25-6-8-26(9-7-25)16-10-15(22-17-21-12-14(11-20)31-17)23-18(24-16)30-13-2-4-27(5-3-13)19(28)29/h10,12-13H,2-9H2,1H3,(H,28,29)(H,21,22,23,24)
InChIKeyJHUBPJMJQGDQNB-UHFFFAOYSA-N
MW460.59 g/mol
LogP2.53
Rot. Bonds5

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

4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid (PubChem CID 87256398) has the molecular formula C19H24N8O2S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
PubChem CID87256398
Molecular FormulaC19H24N8O2S2
Molecular Weight460.59 g/mol
Exact Mass460.15
IUPAC Name4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
SMILESCN1CCN(c2cc(Nc3ncc(C#N)s3)nc(SC3CCN(C(=O)O)CC3)n2)CC1
InChIInChI=1S/C19H24N8O2S2/c1-25-6-8-26(9-7-25)16-10-15(22-17-21-12-14(11-20)31-17)23-18(24-16)30-13-2-4-27(5-3-13)19(28)29/h10,12-13H,2-9H2,1H3,(H,28,29)(H,21,22,23,24)
InChIKeyJHUBPJMJQGDQNB-UHFFFAOYSA-N
XLogP2.53
TPSA121.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(6-(4-Acetylpiperazin-1-yl)pyrimidin-4-ylamino)thiazole-5-carbonitrile
CID 21934637
N-[1-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 59913209
ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine
CID 178147189
[2-[4,4-Difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid;1,3-dimethylpiperidine
CID 178147522
(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147531
[2-[4-Fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
CID 178147025
[2-[4-Fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
CID 178147170
[2-[4,4-Difluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
CID 178147172
[2-[4-Fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
CID 178147443
2-[4-[[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]amino]piperidin-1-yl]-N-propan-2-ylacetamide
CID 10001856
2-({6-[4-(2-Oxopiperidin-3-yl)piperazin-1-yl]pyrimidin-4-yl}amino)-1,3-thiazole-5-carbonitrile
CID 10156862
2-(4-{6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl}piperazin-1-yl)-N-isopropylacetamide
CID 10221762

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid (CID 87256398) is 4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid is CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(SC3CCN(C(=O)O)CC3)n2)CC1.
What is the InChIKey of 4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid?
The InChIKey is JHUBPJMJQGDQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2S2/c1-25-6-8-26(9-7-25)16-10-15(22-17-21-12-14(11-20)31-17)23-18(24-16)30-13-2-4-27(5-3-13)19(28)29/h10,12-13H,2-9H2,1H3,(H,28,29)(H,21,22,23,24).
What are the key properties of 4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid?
4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid has a molecular weight of 460.59 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 87256398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).