N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide

C22H27ClN8O — CID 142039941

IUPACN-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide
SMILESO=C(CNc1cc(-n2ccnc2)nc(NCC2CCNCC2)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN8O/c23-18-3-1-16(2-4-18)12-27-21(32)14-26-19-11-20(31-10-9-25-15-31)30-22(29-19)28-13-17-5-7-24-8-6-17/h1-4,9-11,15,17,24H,5-8,12-14H2,(H,27,32)(H2,26,28,29,30)
InChIKeyOKDJTYJYRRWSHJ-UHFFFAOYSA-N
MW454.97 g/mol
LogP2.46
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide

N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide (PubChem CID 142039941) has the molecular formula C22H27ClN8O and a molecular weight of 454.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide
PubChem CID142039941
Molecular FormulaC22H27ClN8O
Molecular Weight454.97 g/mol
Exact Mass454.20
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide
SMILESO=C(CNc1cc(-n2ccnc2)nc(NCC2CCNCC2)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN8O/c23-18-3-1-16(2-4-18)12-27-21(32)14-26-19-11-20(31-10-9-25-15-31)30-22(29-19)28-13-17-5-7-24-8-6-17/h1-4,9-11,15,17,24H,5-8,12-14H2,(H,27,32)(H2,26,28,29,30)
InChIKeyOKDJTYJYRRWSHJ-UHFFFAOYSA-N
XLogP2.46
TPSA108.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 142039834
acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane
CID 142040063
ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 142039666
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide
CID 20814782
3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 20814565
N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane
CID 142039712
(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122172
4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 142039893
N-[(4-chlorophenyl)methyl]-2-imidazol-1-ylquinoline-4-carboxamide
CID 175093901
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-methylphenyl)methyl]propanamide
CID 59122333
2-(cyclopropylmethylamino)-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]acetamide;dihydrochloride
CID 119859974
N-[(4-chlorophenyl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 54925408

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide (CID 142039941) is N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide is O=C(CNc1cc(-n2ccnc2)nc(NCC2CCNCC2)n1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide?
The InChIKey is OKDJTYJYRRWSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O/c23-18-3-1-16(2-4-18)12-27-21(32)14-26-19-11-20(31-10-9-25-15-31)30-22(29-19)28-13-17-5-7-24-8-6-17/h1-4,9-11,15,17,24H,5-8,12-14H2,(H,27,32)(H2,26,28,29,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide has a molecular weight of 454.97 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 142039941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).