2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H27N5O2 — CID 136681545

IUPAC2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(C1CCC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2
InChIInChI=1S/C22H27N5O2/c28-21-17-14-26(13-15-4-2-9-23-12-15)11-8-18(17)24-20(25-21)19-7-3-10-27(19)22(29)16-5-1-6-16/h2,4,9,12,16,19H,1,3,5-8,10-11,13-14H2,(H,24,25,28)/t19-/m0/s1
InChIKeyOYQDZVKNUGPGJB-IBGZPJMESA-N
MW393.49 g/mol
LogP2.19
Rot. Bonds4

About 2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136681545) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136681545
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(C1CCC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2
InChIInChI=1S/C22H27N5O2/c28-21-17-14-26(13-15-4-2-9-23-12-15)11-8-18(17)24-20(25-21)19-7-3-10-27(19)22(29)16-5-1-6-16/h2,4,9,12,16,19H,1,3,5-8,10-11,13-14H2,(H,24,25,28)/t19-/m0/s1
InChIKeyOYQDZVKNUGPGJB-IBGZPJMESA-N
XLogP2.19
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681552
2-[(2R)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681560
6-(pyridin-3-ylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681562
2-[1-(3-cyclopentylpropanoyl)piperidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796438
2-[1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795894
2-[(2R)-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136763339
2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681884
6-[(3-methylthiophen-2-yl)methyl]-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136763439
5-[1-(cyclopropanecarbonyl)piperidin-2-yl]-11-(pyridin-3-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227123
2-[1-(3-cyclopentylpropanoyl)pyrrolidin-3-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136797218
2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795889
2-[(2R)-1-(cyclobutanecarbonyl)piperidin-2-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774817

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136681545) is 2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(C1CCC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2.
What is the InChIKey of 2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OYQDZVKNUGPGJB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O2/c28-21-17-14-26(13-15-4-2-9-23-12-15)11-8-18(17)24-20(25-21)19-7-3-10-27(19)22(29)16-5-1-6-16/h2,4,9,12,16,19H,1,3,5-8,10-11,13-14H2,(H,24,25,28)/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 393.49 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136681545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).