4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

C33H33F3N8O2 — CID 146555944

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)n1cnc2c(Oc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)nc(-c3ccncc3)nc21
InChIInChI=1S/C33H33F3N8O2/c1-21(2)44-20-38-28-30(44)40-29(22-9-11-37-12-10-22)41-32(28)46-26-6-4-5-25(18-26)39-31(45)23-7-8-24(27(17-23)33(34,35)36)19-43-15-13-42(3)14-16-43/h4-12,17-18,20-21H,13-16,19H2,1-3H3,(H,39,45)
InChIKeyWWDXOPOCWRKNIA-UHFFFAOYSA-N
MW630.68 g/mol
LogP6.28
Rot. Bonds8

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555944) has the molecular formula C33H33F3N8O2 and a molecular weight of 630.68 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID146555944
Molecular FormulaC33H33F3N8O2
Molecular Weight630.68 g/mol
Exact Mass630.27
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)n1cnc2c(Oc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)nc(-c3ccncc3)nc21
InChIInChI=1S/C33H33F3N8O2/c1-21(2)44-20-38-28-30(44)40-29(22-9-11-37-12-10-22)41-32(28)46-26-6-4-5-25(18-26)39-31(45)23-7-8-24(27(17-23)33(34,35)36)19-43-15-13-42(3)14-16-43/h4-12,17-18,20-21H,13-16,19H2,1-3H3,(H,39,45)
InChIKeyWWDXOPOCWRKNIA-UHFFFAOYSA-N
XLogP6.28
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 146555944) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is CC(C)n1cnc2c(Oc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)nc(-c3ccncc3)nc21.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WWDXOPOCWRKNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2/c1-21(2)44-20-38-28-30(44)40-29(22-9-11-37-12-10-22)41-32(28)46-26-6-4-5-25(18-26)39-31(45)23-7-8-24(27(17-23)33(34,35)36)19-43-15-13-42(3)14-16-43/h4-12,17-18,20-21H,13-16,19H2,1-3H3,(H,39,45).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.68 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).