4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide

C33H35ClN6O2S — CID 42761652

IUPAC4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NC(Cc4ccccc4)c4ccccc4)n3)CC2C)c1
InChIInChI=1S/C33H35ClN6O2S/c1-23-10-9-15-27(18-23)35-33(42)40-17-16-39(21-24(40)2)30-20-29(34)37-32(38-30)43-22-31(41)36-28(26-13-7-4-8-14-26)19-25-11-5-3-6-12-25/h3-15,18,20,24,28H,16-17,19,21-22H2,1-2H3,(H,35,42)(H,36,41)
InChIKeyMCPFUQKBYFFTBO-UHFFFAOYSA-N
MW615.20 g/mol
LogP6.37
Rot. Bonds9

About 4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide

4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 42761652) has the molecular formula C33H35ClN6O2S and a molecular weight of 615.20 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID42761652
Molecular FormulaC33H35ClN6O2S
Molecular Weight615.20 g/mol
Exact Mass614.22
IUPAC Name4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NC(Cc4ccccc4)c4ccccc4)n3)CC2C)c1
InChIInChI=1S/C33H35ClN6O2S/c1-23-10-9-15-27(18-23)35-33(42)40-17-16-39(21-24(40)2)30-20-29(34)37-32(38-30)43-22-31(41)36-28(26-13-7-4-8-14-26)19-25-11-5-3-6-12-25/h3-15,18,20,24,28H,16-17,19,21-22H2,1-2H3,(H,35,42)(H,36,41)
InChIKeyMCPFUQKBYFFTBO-UHFFFAOYSA-N
XLogP6.37
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.20
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-[6-chloro-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 93101096
2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide
CID 98395982
4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761663
4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761639
4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761661
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 3463956
4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761573
(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 98163423
4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761668
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4018376
4-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42662791
(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 93101043

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide (CID 42761652) is 4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NC(Cc4ccccc4)c4ccccc4)n3)CC2C)c1.
What is the InChIKey of 4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is MCPFUQKBYFFTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN6O2S/c1-23-10-9-15-27(18-23)35-33(42)40-17-16-39(21-24(40)2)30-20-29(34)37-32(38-30)43-22-31(41)36-28(26-13-7-4-8-14-26)19-25-11-5-3-6-12-25/h3-15,18,20,24,28H,16-17,19,21-22H2,1-2H3,(H,35,42)(H,36,41).
What are the key properties of 4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 615.20 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42761652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).