2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide

C17H24ClN5O2S — CID 1052844

IUPAC2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
SMILESCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)C[C@H]1C
InChIInChI=1S/C17H24ClN5O2S/c1-3-16(25)23-7-6-22(9-11(23)2)14-8-13(18)20-17(21-14)26-10-15(24)19-12-4-5-12/h8,11-12H,3-7,9-10H2,1-2H3,(H,19,24)/t11-/m1/s1
InChIKeyBWEOIXLPSOFFLR-LLVKDONJSA-N
MW397.93 g/mol
LogP1.95
Rot. Bonds6

About 2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide

2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide (PubChem CID 1052844) has the molecular formula C17H24ClN5O2S and a molecular weight of 397.93 g/mol. Its IUPAC name is 2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
PubChem CID1052844
Molecular FormulaC17H24ClN5O2S
Molecular Weight397.93 g/mol
Exact Mass397.13
IUPAC Name2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
SMILESCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)C[C@H]1C
InChIInChI=1S/C17H24ClN5O2S/c1-3-16(25)23-7-6-22(9-11(23)2)14-8-13(18)20-17(21-14)26-10-15(24)19-12-4-5-12/h8,11-12H,3-7,9-10H2,1-2H3,(H,19,24)/t11-/m1/s1
InChIKeyBWEOIXLPSOFFLR-LLVKDONJSA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide with MolForge

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Related Compounds

(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 7347989
2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 5038228
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 3963992
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 7218789
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 3479222
2-[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 7416903
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5201456
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 1052513
N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 42761522

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
The IUPAC name of 2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide (CID 1052844) is 2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide is CCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CC3)n2)C[C@H]1C.
What is the InChIKey of 2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
The InChIKey is BWEOIXLPSOFFLR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24ClN5O2S/c1-3-16(25)23-7-6-22(9-11(23)2)14-8-13(18)20-17(21-14)26-10-15(24)19-12-4-5-12/h8,11-12H,3-7,9-10H2,1-2H3,(H,19,24)/t11-/m1/s1.
What are the key properties of 2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide?
2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide has a molecular weight of 397.93 g/mol, XLogP of 1.95, 6 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)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide is sourced from PubChem (CID 1052844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).