N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

C30H34ClN5O2S — CID 3473087

IUPACN-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2)CCN1C(=O)C1CCCC1
InChIInChI=1S/C30H34ClN5O2S/c1-21-19-35(16-17-36(21)29(38)24-14-8-9-15-24)26-18-25(31)32-30(33-26)39-20-27(37)34-28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,18,21,24,28H,8-9,14-17,19-20H2,1H3,(H,34,37)
InChIKeyPPJHXFLBUMUGCF-UHFFFAOYSA-N
MW564.16 g/mol
LogP5.36
Rot. Bonds8

About N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3473087) has the molecular formula C30H34ClN5O2S and a molecular weight of 564.16 g/mol. Its IUPAC name is N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID3473087
Molecular FormulaC30H34ClN5O2S
Molecular Weight564.16 g/mol
Exact Mass563.21
IUPAC NameN-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2)CCN1C(=O)C1CCCC1
InChIInChI=1S/C30H34ClN5O2S/c1-21-19-35(16-17-36(21)29(38)24-14-8-9-15-24)26-18-25(31)32-30(33-26)39-20-27(37)34-28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,18,21,24,28H,8-9,14-17,19-20H2,1H3,(H,34,37)
InChIKeyPPJHXFLBUMUGCF-UHFFFAOYSA-N
XLogP5.36
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.16
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 98163423
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5037082
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5183459
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 3643869
2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3906640
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4018376
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 4039517
2-[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 7416903
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3721243
2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3348104
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42762204
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 N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (CID 3473087) is N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2)CCN1C(=O)C1CCCC1.
What is the InChIKey of N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is PPJHXFLBUMUGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O2S/c1-21-19-35(16-17-36(21)29(38)24-14-8-9-15-24)26-18-25(31)32-30(33-26)39-20-27(37)34-28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,18,21,24,28H,8-9,14-17,19-20H2,1H3,(H,34,37).
What are the key properties of N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 564.16 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3473087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).