2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid

C19H27ClN4O3S — CID 1067529

IUPAC2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
SMILESC[C@@H]1CN(c2cc(Cl)nc(SCC(=O)O)n2)CCN1C(=O)CCC1CCCC1
InChIInChI=1S/C19H27ClN4O3S/c1-13-11-23(16-10-15(20)21-19(22-16)28-12-18(26)27)8-9-24(13)17(25)7-6-14-4-2-3-5-14/h10,13-14H,2-9,11-12H2,1H3,(H,26,27)/t13-/m1/s1
InChIKeyJPRHOVLZMYFENX-CYBMUJFWSA-N
MW426.97 g/mol
LogP3.31
Rot. Bonds7

About 2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid

2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 1067529) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is 2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID1067529
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC Name2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
SMILESC[C@@H]1CN(c2cc(Cl)nc(SCC(=O)O)n2)CCN1C(=O)CCC1CCCC1
InChIInChI=1S/C19H27ClN4O3S/c1-13-11-23(16-10-15(20)21-19(22-16)28-12-18(26)27)8-9-24(13)17(25)7-6-14-4-2-3-5-14/h10,13-14H,2-9,11-12H2,1H3,(H,26,27)/t13-/m1/s1
InChIKeyJPRHOVLZMYFENX-CYBMUJFWSA-N
XLogP3.31
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 4308670
2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067513
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 42662749
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 42758746
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 4041481
2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067567
1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4603662
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42662747
2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 7238439
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 3479222
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636
2-[4-chloro-6-[(3R)-3-methyl-4-pentanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7418112

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid (CID 1067529) is 2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid is C[C@@H]1CN(c2cc(Cl)nc(SCC(=O)O)n2)CCN1C(=O)CCC1CCCC1.
What is the InChIKey of 2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is JPRHOVLZMYFENX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27ClN4O3S/c1-13-11-23(16-10-15(20)21-19(22-16)28-12-18(26)27)8-9-24(13)17(25)7-6-14-4-2-3-5-14/h10,13-14H,2-9,11-12H2,1H3,(H,26,27)/t13-/m1/s1.
What are the key properties of 2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid?
2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 426.97 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[(3R)-4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 1067529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).