2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide

C25H29ClFN7O2 — CID 57088666

IUPAC2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide
SMILESCOc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NCC3CC3)C2)cc1F
InChIInChI=1S/C25H29ClFN7O2/c1-36-21-5-4-18(10-20(21)27)14-32-8-9-34(19(15-32)11-24(35)29-13-17-2-3-17)23-12-22(26)30-25(31-23)33-7-6-28-16-33/h4-7,10,12,16-17,19H,2-3,8-9,11,13-15H2,1H3,(H,29,35)
InChIKeyJEHPXMQWOSIYLQ-UHFFFAOYSA-N
MW514.01 g/mol
LogP3.07
Rot. Bonds9

About 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide (PubChem CID 57088666) has the molecular formula C25H29ClFN7O2 and a molecular weight of 514.01 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide
PubChem CID57088666
Molecular FormulaC25H29ClFN7O2
Molecular Weight514.01 g/mol
Exact Mass513.21
IUPAC Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide
SMILESCOc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NCC3CC3)C2)cc1F
InChIInChI=1S/C25H29ClFN7O2/c1-36-21-5-4-18(10-20(21)27)14-32-8-9-34(19(15-32)11-24(35)29-13-17-2-3-17)23-12-22(26)30-25(31-23)33-7-6-28-16-33/h4-7,10,12,16-17,19H,2-3,8-9,11,13-15H2,1H3,(H,29,35)
InChIKeyJEHPXMQWOSIYLQ-UHFFFAOYSA-N
XLogP3.07
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide (CID 57088666) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide is COc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NCC3CC3)C2)cc1F.
What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide?
The InChIKey is JEHPXMQWOSIYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN7O2/c1-36-21-5-4-18(10-20(21)27)14-32-8-9-34(19(15-32)11-24(35)29-13-17-2-3-17)23-12-22(26)30-25(31-23)33-7-6-28-16-33/h4-7,10,12,16-17,19H,2-3,8-9,11,13-15H2,1H3,(H,29,35).
What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide?
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 514.01 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 57088666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).