2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C26H30ClN7O4 — CID 87794405

IUPAC2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)C2CCCO2)cc1
InChIInChI=1S/C26H30ClN7O4/c1-37-20-6-4-18(5-7-20)15-29-24(35)13-19-16-32(10-11-34(19)25(36)21-3-2-12-38-21)23-14-22(27)30-26(31-23)33-9-8-28-17-33/h4-9,14,17,19,21H,2-3,10-13,15-16H2,1H3,(H,29,35)
InChIKeyKPIJQNWLVAPKQP-UHFFFAOYSA-N
MW540.02 g/mol
LogP2.23
Rot. Bonds8

About 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 87794405) has the molecular formula C26H30ClN7O4 and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID87794405
Molecular FormulaC26H30ClN7O4
Molecular Weight540.02 g/mol
Exact Mass539.20
IUPAC Name2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)C2CCCO2)cc1
InChIInChI=1S/C26H30ClN7O4/c1-37-20-6-4-18(5-7-20)15-29-24(35)13-19-16-32(10-11-34(19)25(36)21-3-2-12-38-21)23-14-22(27)30-26(31-23)33-9-8-28-17-33/h4-9,14,17,19,21H,2-3,10-13,15-16H2,1H3,(H,29,35)
InChIKeyKPIJQNWLVAPKQP-UHFFFAOYSA-N
XLogP2.23
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 87794405) is 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)C2CCCO2)cc1.
What is the InChIKey of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is KPIJQNWLVAPKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O4/c1-37-20-6-4-18(5-7-20)15-29-24(35)13-19-16-32(10-11-34(19)25(36)21-3-2-12-38-21)23-14-22(27)30-26(31-23)33-9-8-28-17-33/h4-9,14,17,19,21H,2-3,10-13,15-16H2,1H3,(H,29,35).
What are the key properties of 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 540.02 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 87794405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).