N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide

C29H31FN4O3 — CID 69460907

IUPACN-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(C)Cc2nc3cnccc3c(=O)n2Cc2ccccc2)CC(F)CO)cc1
InChIInChI=1S/C29H31FN4O3/c1-20-8-10-23(11-9-20)28(36)33(18-24(30)19-35)16-21(2)14-27-32-26-15-31-13-12-25(26)29(37)34(27)17-22-6-4-3-5-7-22/h3-13,15,21,24,35H,14,16-19H2,1-2H3
InChIKeyZAXQLHGKMWCQFM-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.80
Rot. Bonds10

About N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide

N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide (PubChem CID 69460907) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide
PubChem CID69460907
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC NameN-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(C)Cc2nc3cnccc3c(=O)n2Cc2ccccc2)CC(F)CO)cc1
InChIInChI=1S/C29H31FN4O3/c1-20-8-10-23(11-9-20)28(36)33(18-24(30)19-35)16-21(2)14-27-32-26-15-31-13-12-25(26)29(37)34(27)17-22-6-4-3-5-7-22/h3-13,15,21,24,35H,14,16-19H2,1-2H3
InChIKeyZAXQLHGKMWCQFM-UHFFFAOYSA-N
XLogP3.80
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide?
The IUPAC name of N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide (CID 69460907) is N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide.
What is the SMILES notation for N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide?
The canonical SMILES for N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide is Cc1ccc(C(=O)N(CC(C)Cc2nc3cnccc3c(=O)n2Cc2ccccc2)CC(F)CO)cc1.
What is the InChIKey of N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide?
The InChIKey is ZAXQLHGKMWCQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-20-8-10-23(11-9-20)28(36)33(18-24(30)19-35)16-21(2)14-27-32-26-15-31-13-12-25(26)29(37)34(27)17-22-6-4-3-5-7-22/h3-13,15,21,24,35H,14,16-19H2,1-2H3.
What are the key properties of N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide?
N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide has a molecular weight of 502.59 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-benzyl-4-oxopyrido[3,4-d]pyrimidin-2-yl)-2-methylpropyl]-N-(2-fluoro-3-hydroxypropyl)-4-methylbenzamide is sourced from PubChem (CID 69460907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).