2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H25N5O3 — CID 136892221

IUPAC2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2
InChIInChI=1S/C21H25N5O3/c1-2-4-18(27)26-11-3-5-17(26)19-23-16-13-25(12-8-15(16)20(28)24-19)21(29)14-6-9-22-10-7-14/h6-7,9-10,17H,2-5,8,11-13H2,1H3,(H,23,24,28)/t17-/m0/s1
InChIKeyWUBFVSALLPJIOL-KRWDZBQOSA-N
MW395.46 g/mol
LogP1.83
Rot. Bonds4

About 2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136892221) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136892221
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2
InChIInChI=1S/C21H25N5O3/c1-2-4-18(27)26-11-3-5-17(26)19-23-16-13-25(12-8-15(16)20(28)24-19)21(29)14-6-9-22-10-7-14/h6-7,9-10,17H,2-5,8,11-13H2,1H3,(H,23,24,28)/t17-/m0/s1
InChIKeyWUBFVSALLPJIOL-KRWDZBQOSA-N
XLogP1.83
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682446
2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892112
2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682425
7-butanoyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892307
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
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-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681688
2-[(2R)-1-(cyclohexanecarbonyl)piperidin-2-yl]-7-(pyridine-3-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681511
7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681728
7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136763403
7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892289
7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774914

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136892221) is 2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2.
What is the InChIKey of 2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WUBFVSALLPJIOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-4-18(27)26-11-3-5-17(26)19-23-16-13-25(12-8-15(16)20(28)24-19)21(29)14-6-9-22-10-7-14/h6-7,9-10,17H,2-5,8,11-13H2,1H3,(H,23,24,28)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 395.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136892221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).