4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide

C27H36N8O3 — CID 69348008

IUPAC4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NC(C)c2ccc(OC)cc2)C1
InChIInChI=1S/C27H36N8O3/c1-5-10-29-27(37)33-13-14-35(24-15-19(2)30-26(32-24)34-12-11-28-18-34)22(17-33)16-25(36)31-20(3)21-6-8-23(38-4)9-7-21/h6-9,11-12,15,18,20,22H,5,10,13-14,16-17H2,1-4H3,(H,29,37)(H,31,36)
InChIKeyKAKFTOYDRIBVKI-UHFFFAOYSA-N
MW520.64 g/mol
LogP2.86
Rot. Bonds9

About 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide

4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide (PubChem CID 69348008) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
PubChem CID69348008
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NC(C)c2ccc(OC)cc2)C1
InChIInChI=1S/C27H36N8O3/c1-5-10-29-27(37)33-13-14-35(24-15-19(2)30-26(32-24)34-12-11-28-18-34)22(17-33)16-25(36)31-20(3)21-6-8-23(38-4)9-7-21/h6-9,11-12,15,18,20,22H,5,10,13-14,16-17H2,1-4H3,(H,29,37)(H,31,36)
InChIKeyKAKFTOYDRIBVKI-UHFFFAOYSA-N
XLogP2.86
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 69349281
N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 69347520
methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 69348044
2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 69348888
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 87794035
methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 87794395
3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 69347598
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 54230411
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
CID 69348448
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 87794429
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-butyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 69348632
3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 69348292

Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide?
The IUPAC name of 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide (CID 69348008) is 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide?
The canonical SMILES for 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NC(C)c2ccc(OC)cc2)C1.
What is the InChIKey of 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide?
The InChIKey is KAKFTOYDRIBVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-5-10-29-27(37)33-13-14-35(24-15-19(2)30-26(32-24)34-12-11-28-18-34)22(17-33)16-25(36)31-20(3)21-6-8-23(38-4)9-7-21/h6-9,11-12,15,18,20,22H,5,10,13-14,16-17H2,1-4H3,(H,29,37)(H,31,36).
What are the key properties of 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide?
4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 69348008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).