2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide

C25H27FN8O3 — CID 175255590

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide
SMILESCC1CCCN1c1ccc(-c2nccc(NC(=O)C(C)n3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C25H27FN8O3/c1-14-6-5-11-33(14)18-8-7-16(12-17(18)26)21-27-10-9-19(29-21)30-23(35)15(2)34-13-28-22-20(34)24(36)32(4)25(37)31(22)3/h7-10,12-15H,5-6,11H2,1-4H3,(H,27,29,30,35)
InChIKeyJFTHPGUEMJUNPL-UHFFFAOYSA-N
MW506.54 g/mol
LogP2.22
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide (PubChem CID 175255590) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide
PubChem CID175255590
Molecular FormulaC25H27FN8O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide
SMILESCC1CCCN1c1ccc(-c2nccc(NC(=O)C(C)n3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C25H27FN8O3/c1-14-6-5-11-33(14)18-8-7-16(12-17(18)26)21-27-10-9-19(29-21)30-23(35)15(2)34-13-28-22-20(34)24(36)32(4)25(37)31(22)3/h7-10,12-15H,5-6,11H2,1-4H3,(H,27,29,30,35)
InChIKeyJFTHPGUEMJUNPL-UHFFFAOYSA-N
XLogP2.22
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide (CID 175255590) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide is CC1CCCN1c1ccc(-c2nccc(NC(=O)C(C)n3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide?
The InChIKey is JFTHPGUEMJUNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-14-6-5-11-33(14)18-8-7-16(12-17(18)26)21-27-10-9-19(29-21)30-23(35)15(2)34-13-28-22-20(34)24(36)32(4)25(37)31(22)3/h7-10,12-15H,5-6,11H2,1-4H3,(H,27,29,30,35).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide has a molecular weight of 506.54 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 175255590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).