N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide

C29H31ClN8O3 — CID 54166582

IUPACN-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2CN(C(=O)c3cccnc3)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1Cl
InChIInChI=1S/C29H31ClN8O3/c1-20-14-26(35-29(34-20)37-11-10-32-19-37)38-13-12-36(28(40)22-4-3-8-31-17-22)18-23(38)16-27(39)33-9-7-21-5-6-25(41-2)24(30)15-21/h3-6,8,10-11,14-15,17,19,23H,7,9,12-13,16,18H2,1-2H3,(H,33,39)
InChIKeyOSBDEIYGRYUDNC-UHFFFAOYSA-N
MW575.07 g/mol
LogP3.11
Rot. Bonds9

About N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide

N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide (PubChem CID 54166582) has the molecular formula C29H31ClN8O3 and a molecular weight of 575.07 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
PubChem CID54166582
Molecular FormulaC29H31ClN8O3
Molecular Weight575.07 g/mol
Exact Mass574.22
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2CN(C(=O)c3cccnc3)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1Cl
InChIInChI=1S/C29H31ClN8O3/c1-20-14-26(35-29(34-20)37-11-10-32-19-37)38-13-12-36(28(40)22-4-3-8-31-17-22)18-23(38)16-27(39)33-9-7-21-5-6-25(41-2)24(30)15-21/h3-6,8,10-11,14-15,17,19,23H,7,9,12-13,16,18H2,1-2H3,(H,33,39)
InChIKeyOSBDEIYGRYUDNC-UHFFFAOYSA-N
XLogP3.11
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.07
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide (CID 54166582) is N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide is COc1ccc(CCNC(=O)CC2CN(C(=O)c3cccnc3)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
The InChIKey is OSBDEIYGRYUDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN8O3/c1-20-14-26(35-29(34-20)37-11-10-32-19-37)38-13-12-36(28(40)22-4-3-8-31-17-22)18-23(38)16-27(39)33-9-7-21-5-6-25(41-2)24(30)15-21/h3-6,8,10-11,14-15,17,19,23H,7,9,12-13,16,18H2,1-2H3,(H,33,39).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide?
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide has a molecular weight of 575.07 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 54166582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).