N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide

C29H38N6O2 — CID 58336427

IUPACN-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide
SMILESCCc1nccc(-c2cc(NC(=O)CN3CCC(N4CCN(C)CC4)CC3)c3cc(OC)ccc3c2)n1
InChIInChI=1S/C29H38N6O2/c1-4-28-30-10-7-26(31-28)22-17-21-5-6-24(37-3)19-25(21)27(18-22)32-29(36)20-34-11-8-23(9-12-34)35-15-13-33(2)14-16-35/h5-7,10,17-19,23H,4,8-9,11-16,20H2,1-3H3,(H,32,36)
InChIKeyKHSAWINIVKAILI-UHFFFAOYSA-N
MW502.66 g/mol
LogP3.52
Rot. Bonds7

About N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide

N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide (PubChem CID 58336427) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide
PubChem CID58336427
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC NameN-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide
SMILESCCc1nccc(-c2cc(NC(=O)CN3CCC(N4CCN(C)CC4)CC3)c3cc(OC)ccc3c2)n1
InChIInChI=1S/C29H38N6O2/c1-4-28-30-10-7-26(31-28)22-17-21-5-6-24(37-3)19-25(21)27(18-22)32-29(36)20-34-11-8-23(9-12-34)35-15-13-33(2)14-16-35/h5-7,10,17-19,23H,4,8-9,11-16,20H2,1-3H3,(H,32,36)
InChIKeyKHSAWINIVKAILI-UHFFFAOYSA-N
XLogP3.52
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide (CID 58336427) is N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide is CCc1nccc(-c2cc(NC(=O)CN3CCC(N4CCN(C)CC4)CC3)c3cc(OC)ccc3c2)n1.
What is the InChIKey of N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide?
The InChIKey is KHSAWINIVKAILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-4-28-30-10-7-26(31-28)22-17-21-5-6-24(37-3)19-25(21)27(18-22)32-29(36)20-34-11-8-23(9-12-34)35-15-13-33(2)14-16-35/h5-7,10,17-19,23H,4,8-9,11-16,20H2,1-3H3,(H,32,36).
What are the key properties of N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide?
N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide has a molecular weight of 502.66 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 58336427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).