2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide

C22H26ClN7O4 — CID 22488498

IUPAC2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide
SMILESCOc1ccc(CCNC(=O)C(CCC(N)=O)Nc2cc(Cl)nc(-n3ccnc3)n2)cc1OC
InChIInChI=1S/C22H26ClN7O4/c1-33-16-5-3-14(11-17(16)34-2)7-8-26-21(32)15(4-6-19(24)31)27-20-12-18(23)28-22(29-20)30-10-9-25-13-30/h3,5,9-13,15H,4,6-8H2,1-2H3,(H2,24,31)(H,26,32)(H,27,28,29)
InChIKeyVLJDAYRKXJMESZ-UHFFFAOYSA-N
MW487.95 g/mol
LogP1.74
Rot. Bonds12

About 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide

2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide (PubChem CID 22488498) has the molecular formula C22H26ClN7O4 and a molecular weight of 487.95 g/mol. Its IUPAC name is 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide.

Molecular Properties

Compound Name2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide
PubChem CID22488498
Molecular FormulaC22H26ClN7O4
Molecular Weight487.95 g/mol
Exact Mass487.17
IUPAC Name2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide
SMILESCOc1ccc(CCNC(=O)C(CCC(N)=O)Nc2cc(Cl)nc(-n3ccnc3)n2)cc1OC
InChIInChI=1S/C22H26ClN7O4/c1-33-16-5-3-14(11-17(16)34-2)7-8-26-21(32)15(4-6-19(24)31)27-20-12-18(23)28-22(29-20)30-10-9-25-13-30/h3,5,9-13,15H,4,6-8H2,1-2H3,(H2,24,31)(H,26,32)(H,27,28,29)
InChIKeyVLJDAYRKXJMESZ-UHFFFAOYSA-N
XLogP1.74
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 54471370
4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 69347813
5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide
CID 22487921
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 54278226
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 54230411
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 162388053
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methylamino)pentanamide;methanol
CID 142207459
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111213512
2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 22487873
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111213727
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 54397668

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide?
The IUPAC name of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide (CID 22488498) is 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide.
What is the SMILES notation for 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide?
The canonical SMILES for 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide is COc1ccc(CCNC(=O)C(CCC(N)=O)Nc2cc(Cl)nc(-n3ccnc3)n2)cc1OC.
What is the InChIKey of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide?
The InChIKey is VLJDAYRKXJMESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O4/c1-33-16-5-3-14(11-17(16)34-2)7-8-26-21(32)15(4-6-19(24)31)27-20-12-18(23)28-22(29-20)30-10-9-25-13-30/h3,5,9-13,15H,4,6-8H2,1-2H3,(H2,24,31)(H,26,32)(H,27,28,29).
What are the key properties of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide?
2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide has a molecular weight of 487.95 g/mol, XLogP of 1.74, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide is sourced from PubChem (CID 22488498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).