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

C31H38ClN7O2S — CID 42662810

IUPAC4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)CC1C
InChIInChI=1S/C31H38ClN7O2S/c1-3-33-31(41)39-19-18-38(21-23(39)2)27-20-26(32)34-30(35-27)42-22-28(40)36-14-16-37(17-15-36)29(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,20,23,29H,3,14-19,21-22H2,1-2H3,(H,33,41)
InChIKeyUKPIUQAYYUPUMN-UHFFFAOYSA-N
MW608.21 g/mol
LogP4.40
Rot. Bonds8

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

4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (PubChem CID 42662810) has the molecular formula C31H38ClN7O2S and a molecular weight of 608.21 g/mol. Its IUPAC name is 4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
PubChem CID42662810
Molecular FormulaC31H38ClN7O2S
Molecular Weight608.21 g/mol
Exact Mass607.25
IUPAC Name4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)CC1C
InChIInChI=1S/C31H38ClN7O2S/c1-3-33-31(41)39-19-18-38(21-23(39)2)27-20-26(32)34-30(35-27)42-22-28(40)36-14-16-37(17-15-36)29(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,20,23,29H,3,14-19,21-22H2,1-2H3,(H,33,41)
InChIKeyUKPIUQAYYUPUMN-UHFFFAOYSA-N
XLogP4.40
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.21
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 42662762
(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-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42761603
4-[6-chloro-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42662809
(2S)-4-[6-chloro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 98182543
N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42662853
(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-1-(4-benzylpiperazin-1-yl)ethanone
CID 3921786
(2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 98250649
4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 42662867
4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 3586441
N-tert-butyl-4-[6-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42662878

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (CID 42662810) is 4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)CC1C.
What is the InChIKey of 4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The InChIKey is UKPIUQAYYUPUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O2S/c1-3-33-31(41)39-19-18-38(21-23(39)2)27-20-26(32)34-30(35-27)42-22-28(40)36-14-16-37(17-15-36)29(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,20,23,29H,3,14-19,21-22H2,1-2H3,(H,33,41).
What are the key properties of 4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide has a molecular weight of 608.21 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42662810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).