2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H27FN4O2 — CID 136891198

IUPAC2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)N1CCc2nc([C@H]3CCCN3C(=O)Cc3cccc(F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C22H27FN4O2/c1-14(2)26-10-8-18-17(13-26)22(29)25-21(24-18)19-7-4-9-27(19)20(28)12-15-5-3-6-16(23)11-15/h3,5-6,11,14,19H,4,7-10,12-13H2,1-2H3,(H,24,25,29)/t19-/m1/s1
InChIKeyLPDRHVHJQOIAIF-LJQANCHMSA-N
MW398.48 g/mol
LogP2.58
Rot. Bonds4

About 2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136891198) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136891198
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)N1CCc2nc([C@H]3CCCN3C(=O)Cc3cccc(F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C22H27FN4O2/c1-14(2)26-10-8-18-17(13-26)22(29)25-21(24-18)19-7-4-9-27(19)20(28)12-15-5-3-6-16(23)11-15/h3,5-6,11,14,19H,4,7-10,12-13H2,1-2H3,(H,24,25,29)/t19-/m1/s1
InChIKeyLPDRHVHJQOIAIF-LJQANCHMSA-N
XLogP2.58
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-[2-(3-fluorophenyl)acetyl]piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869496
2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891180
6-propan-2-yl-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891216
2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136763194
6-(cyclopentanecarbonyl)-2-[1-(2-phenylacetyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796362
5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579346
2-[(2R)-1-(5-fluoro-1-methylindole-2-carbonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891262
6-ethylsulfonyl-2-[(2R)-1-(3-fluorobenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892376
7-butanoyl-2-[(2R)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892305
7-butanoyl-2-[(2S)-1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892304
6-propan-2-yl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796249
6-propan-2-yl-2-[(2R)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735137

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136891198) is 2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)N1CCc2nc([C@H]3CCCN3C(=O)Cc3cccc(F)c3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LPDRHVHJQOIAIF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-14(2)26-10-8-18-17(13-26)22(29)25-21(24-18)19-7-4-9-27(19)20(28)12-15-5-3-6-16(23)11-15/h3,5-6,11,14,19H,4,7-10,12-13H2,1-2H3,(H,24,25,29)/t19-/m1/s1.
What are the key properties of 2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 398.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136891198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).