9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one

C15H12FN9O2 — CID 71061435

IUPAC9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
SMILESCC(c1ncc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cnc[nH]c3=O)nc21
InChIInChI=1S/C15H12FN9O2/c1-7(11-18-2-8(16)3-19-11)25-12-9(23-15(25)27)5-20-14(24-12)22-10-4-17-6-21-13(10)26/h2-7H,1H3,(H,23,27)(H,17,21,26)(H,20,22,24)
InChIKeyFPLHGBKAHJBLNL-UHFFFAOYSA-N
MW369.32 g/mol
LogP0.48
Rot. Bonds4

About 9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one

9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one (PubChem CID 71061435) has the molecular formula C15H12FN9O2 and a molecular weight of 369.32 g/mol. Its IUPAC name is 9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
PubChem CID71061435
Molecular FormulaC15H12FN9O2
Molecular Weight369.32 g/mol
Exact Mass369.11
IUPAC Name9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
SMILESCC(c1ncc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cnc[nH]c3=O)nc21
InChIInChI=1S/C15H12FN9O2/c1-7(11-18-2-8(16)3-19-11)25-12-9(23-15(25)27)5-20-14(24-12)22-10-4-17-6-21-13(10)26/h2-7H,1H3,(H,23,27)(H,17,21,26)(H,20,22,24)
InChIKeyFPLHGBKAHJBLNL-UHFFFAOYSA-N
XLogP0.48
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one with MolForge

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Related Compounds

9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
CID 71061430
2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one
CID 71061738
2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one
CID 71061743
9-(3,3-Difluoropiperidin-4-yl)-2-(2-oxo-1,2-dihydropyridin-3-ylamino)-7H-purin-8(9H)-one
CID 71062080
2-chloro-9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
CID 90218328
2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
CID 90218330
7-(5-fluoropyrimidin-2-yl)-N-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 134072226
2-methyl-7-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-9H-purin-8-one
CID 154020399
N-[(5-fluoropyrimidin-2-yl)methyl]-1-formamido-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxamide
CID 166482308
1-(2-Piperazin-1-ylpurin-9-yl)ethanone
CID 67612944
9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
CID 71061653
(S)-9-(1-Acetylpiperidin-3-yl)-2-(2-oxo-1,2-dihydropyridin-3-ylamino)-7H-purin-8(9H)-one
CID 71061703

Frequently Asked Questions

What is the IUPAC name of 9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
The IUPAC name of 9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one (CID 71061435) is 9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one.
What is the SMILES notation for 9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
The canonical SMILES for 9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one is CC(c1ncc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cnc[nH]c3=O)nc21.
What is the InChIKey of 9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
The InChIKey is FPLHGBKAHJBLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN9O2/c1-7(11-18-2-8(16)3-19-11)25-12-9(23-15(25)27)5-20-14(24-12)22-10-4-17-6-21-13(10)26/h2-7H,1H3,(H,23,27)(H,17,21,26)(H,20,22,24).
What are the key properties of 9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one has a molecular weight of 369.32 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 71061435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).