(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

C27H31ClN6O2S — CID 98163423

IUPAC(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2)C[C@@H]1C
InChIInChI=1S/C27H31ClN6O2S/c1-3-29-27(36)34-15-14-33(17-19(34)2)23-16-22(28)30-26(31-23)37-18-24(35)32-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16,19,25H,3,14-15,17-18H2,1-2H3,(H,29,36)(H,32,35)/t19-/m0/s1
InChIKeyCFVOFWBZIWAXRM-IBGZPJMESA-N
MW539.11 g/mol
LogP4.37
Rot. Bonds8

About (2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (PubChem CID 98163423) has the molecular formula C27H31ClN6O2S and a molecular weight of 539.11 g/mol. Its IUPAC name is (2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
PubChem CID98163423
Molecular FormulaC27H31ClN6O2S
Molecular Weight539.11 g/mol
Exact Mass538.19
IUPAC Name(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2)C[C@@H]1C
InChIInChI=1S/C27H31ClN6O2S/c1-3-29-27(36)34-15-14-33(17-19(34)2)23-16-22(28)30-26(31-23)37-18-24(35)32-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16,19,25H,3,14-15,17-18H2,1-2H3,(H,29,36)(H,32,35)/t19-/m0/s1
InChIKeyCFVOFWBZIWAXRM-IBGZPJMESA-N
XLogP4.37
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.11
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3473087
4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42662810
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 7347989
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-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3348104
2-[4-[(3R)-4-(butylcarbamoyl)-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 7238439
4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 3498171
4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 5181588
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 7218789
2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 3643337
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-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761652

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (CID 98163423) is (2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2)C[C@@H]1C.
What is the InChIKey of (2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The InChIKey is CFVOFWBZIWAXRM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31ClN6O2S/c1-3-29-27(36)34-15-14-33(17-19(34)2)23-16-22(28)30-26(31-23)37-18-24(35)32-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16,19,25H,3,14-15,17-18H2,1-2H3,(H,29,36)(H,32,35)/t19-/m0/s1.
What are the key properties of (2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide has a molecular weight of 539.11 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 98163423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).