2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide

C23H37ClN6O2S — CID 42763670

IUPAC2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
SMILESCCN(CC)CCCC(C)NC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C23H37ClN6O2S/c1-4-28(5-2)10-6-7-17(3)25-21(31)16-33-23-26-19(24)15-20(27-23)29-11-13-30(14-12-29)22(32)18-8-9-18/h15,17-18H,4-14,16H2,1-3H3,(H,25,31)
InChIKeyOQMDWQOVKGUMJI-UHFFFAOYSA-N
MW497.11 g/mol
LogP2.91
Rot. Bonds12

About 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide

2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide (PubChem CID 42763670) has the molecular formula C23H37ClN6O2S and a molecular weight of 497.11 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
PubChem CID42763670
Molecular FormulaC23H37ClN6O2S
Molecular Weight497.11 g/mol
Exact Mass496.24
IUPAC Name2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
SMILESCCN(CC)CCCC(C)NC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C23H37ClN6O2S/c1-4-28(5-2)10-6-7-17(3)25-21(31)16-33-23-26-19(24)15-20(27-23)29-11-13-30(14-12-29)22(32)18-8-9-18/h15,17-18H,4-14,16H2,1-3H3,(H,25,31)
InChIKeyOQMDWQOVKGUMJI-UHFFFAOYSA-N
XLogP2.91
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.11
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4566438
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3931247
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42761527
2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3906640
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 4291177
2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 5139987
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42753930
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5023052
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803
ethyl 1-[2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3515575
N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3473087
2-[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 1052513

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide (CID 42763670) is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide is CCN(CC)CCCC(C)NC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)C3CC3)CC2)n1.
What is the InChIKey of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?
The InChIKey is OQMDWQOVKGUMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN6O2S/c1-4-28(5-2)10-6-7-17(3)25-21(31)16-33-23-26-19(24)15-20(27-23)29-11-13-30(14-12-29)22(32)18-8-9-18/h15,17-18H,4-14,16H2,1-3H3,(H,25,31).
What are the key properties of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide has a molecular weight of 497.11 g/mol, XLogP of 2.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide is sourced from PubChem (CID 42763670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).