2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide

C29H31ClFN7O2 — CID 54214634

IUPAC2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(CN2CCN(c3cc(Cl)nc(-c4ncc[nH]4)n3)CC2CC(=O)NCc2ccc(C)cc2)cc1F
InChIInChI=1S/C29H31ClFN7O2/c1-19-3-5-20(6-4-19)16-34-27(39)14-22-18-38(26-15-25(30)35-29(36-26)28-32-9-10-33-28)12-11-37(22)17-21-7-8-24(40-2)23(31)13-21/h3-10,13,15,22H,11-12,14,16-18H2,1-2H3,(H,32,33)(H,34,39)
InChIKeyPYHKIVWRXNIFLA-UHFFFAOYSA-N
MW564.07 g/mol
LogP4.37
Rot. Bonds9

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

2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 54214634) has the molecular formula C29H31ClFN7O2 and a molecular weight of 564.07 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID54214634
Molecular FormulaC29H31ClFN7O2
Molecular Weight564.07 g/mol
Exact Mass563.22
IUPAC Name2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(CN2CCN(c3cc(Cl)nc(-c4ncc[nH]4)n3)CC2CC(=O)NCc2ccc(C)cc2)cc1F
InChIInChI=1S/C29H31ClFN7O2/c1-19-3-5-20(6-4-19)16-34-27(39)14-22-18-38(26-15-25(30)35-29(36-26)28-32-9-10-33-28)12-11-37(22)17-21-7-8-24(40-2)23(31)13-21/h3-10,13,15,22H,11-12,14,16-18H2,1-2H3,(H,32,33)(H,34,39)
InChIKeyPYHKIVWRXNIFLA-UHFFFAOYSA-N
XLogP4.37
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.07
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 54214634) is 2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide is COc1ccc(CN2CCN(c3cc(Cl)nc(-c4ncc[nH]4)n3)CC2CC(=O)NCc2ccc(C)cc2)cc1F.
What is the InChIKey of 2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is PYHKIVWRXNIFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN7O2/c1-19-3-5-20(6-4-19)16-34-27(39)14-22-18-38(26-15-25(30)35-29(36-26)28-32-9-10-33-28)12-11-37(22)17-21-7-8-24(40-2)23(31)13-21/h3-10,13,15,22H,11-12,14,16-18H2,1-2H3,(H,32,33)(H,34,39).
What are the key properties of 2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 564.07 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-2-(1H-imidazol-2-yl)pyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 54214634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).