4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide

C26H27Cl2N5O2 — CID 173195898

IUPAC4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide
SMILESCN(CC(=O)NC1CCCC1)c1cc(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C26H27Cl2N5O2/c1-33(16-25(34)29-20-4-2-3-5-20)24-15-22(28)31-23(32-24)14-17-6-12-21(13-7-17)30-26(35)18-8-10-19(27)11-9-18/h6-13,15,20H,2-5,14,16H2,1H3,(H,29,34)(H,30,35)
InChIKeyHQBSICLTZBITEM-UHFFFAOYSA-N
MW512.44 g/mol
LogP5.12
Rot. Bonds8

About 4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide

4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide (PubChem CID 173195898) has the molecular formula C26H27Cl2N5O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide
PubChem CID173195898
Molecular FormulaC26H27Cl2N5O2
Molecular Weight512.44 g/mol
Exact Mass511.15
IUPAC Name4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide
SMILESCN(CC(=O)NC1CCCC1)c1cc(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C26H27Cl2N5O2/c1-33(16-25(34)29-20-4-2-3-5-20)24-15-22(28)31-23(32-24)14-17-6-12-21(13-7-17)30-26(35)18-8-10-19(27)11-9-18/h6-13,15,20H,2-5,14,16H2,1H3,(H,29,34)(H,30,35)
InChIKeyHQBSICLTZBITEM-UHFFFAOYSA-N
XLogP5.12
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide with MolForge

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Related Compounds

[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate
CID 91025892
4-N-(4-chlorophenyl)-1-N-cyclopentylbenzene-1,4-dicarboxamide
CID 109044491
2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11250253
N'-(4-chlorophenyl)-N-cyclohexylpropanediamide
CID 108942605
4-N-(3-chlorophenyl)-1-N-cycloheptylbenzene-1,4-dicarboxamide
CID 109048558
1-N-(4-chlorophenyl)-3-N-cycloheptylbenzene-1,3-dicarboxamide
CID 109056113
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
3,5-dichloro-N-[4-[[4-(cyclopropylcarbamoyl)phenyl]methyl-methylcarbamoyl]phenyl]benzamide
CID 37344285
N-cyclopropyl-2-[[2-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]acetamide
CID 80934592
4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553938
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 59622994
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid
CID 142959772

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide (CID 173195898) is 4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide is CN(CC(=O)NC1CCCC1)c1cc(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide?
The InChIKey is HQBSICLTZBITEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2/c1-33(16-25(34)29-20-4-2-3-5-20)24-15-22(28)31-23(32-24)14-17-6-12-21(13-7-17)30-26(35)18-8-10-19(27)11-9-18/h6-13,15,20H,2-5,14,16H2,1H3,(H,29,34)(H,30,35).
What are the key properties of 4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide?
4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide has a molecular weight of 512.44 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 173195898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).