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

C21H30N6O — CID 92596109

IUPAC(3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one
SMILESCc1nn([C@H](C)CC(=O)N2CCC[C@@H]2c2ncc3c(n2)CCNC3)c(C)c1C
InChIInChI=1S/C21H30N6O/c1-13(27-16(4)14(2)15(3)25-27)10-20(28)26-9-5-6-19(26)21-23-12-17-11-22-8-7-18(17)24-21/h12-13,19,22H,5-11H2,1-4H3/t13-,19-/m1/s1
InChIKeyNKJCJEADZXZPHI-BFUOFWGJSA-N
MW382.51 g/mol
LogP2.56
Rot. Bonds4

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

(3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one (PubChem CID 92596109) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is (3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one
PubChem CID92596109
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name(3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one
SMILESCc1nn([C@H](C)CC(=O)N2CCC[C@@H]2c2ncc3c(n2)CCNC3)c(C)c1C
InChIInChI=1S/C21H30N6O/c1-13(27-16(4)14(2)15(3)25-27)10-20(28)26-9-5-6-19(26)21-23-12-17-11-22-8-7-18(17)24-21/h12-13,19,22H,5-11H2,1-4H3/t13-,19-/m1/s1
InChIKeyNKJCJEADZXZPHI-BFUOFWGJSA-N
XLogP2.56
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 92596439
2-cyclopentyl-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92567872
3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92595620
3-(4-methoxyphenyl)-1-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110240725
2-(2-fluorophenyl)-1-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110240733
2-(benzimidazol-1-yl)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92576841
(2,6-dimethoxyphenyl)-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92600499
2,2-diphenyl-1-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110240727
2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92560099
(1,5-dimethylindol-2-yl)-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92560246
5,6,7,8-tetrahydronaphthalen-2-yl-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92571763
(3,5-dimethyl-1-benzofuran-2-yl)-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 110240767

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of (3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one (CID 92596109) is (3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for (3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for (3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one is Cc1nn([C@H](C)CC(=O)N2CCC[C@@H]2c2ncc3c(n2)CCNC3)c(C)c1C.
What is the InChIKey of (3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one?
The InChIKey is NKJCJEADZXZPHI-BFUOFWGJSA-N. The full InChI is InChI=1S/C21H30N6O/c1-13(27-16(4)14(2)15(3)25-27)10-20(28)26-9-5-6-19(26)21-23-12-17-11-22-8-7-18(17)24-21/h12-13,19,22H,5-11H2,1-4H3/t13-,19-/m1/s1.
What are the key properties of (3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one?
(3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one has a molecular weight of 382.51 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 92596109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).