(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one

C21H30N6O — CID 92602964

IUPAC(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
SMILESCc1cc(C)n([C@H](C)CC(=O)N2CCc3nc([C@H]4CCN(C)C4)ncc3C2)n1
InChIInChI=1S/C21H30N6O/c1-14-9-15(2)27(24-14)16(3)10-20(28)26-8-6-19-18(13-26)11-22-21(23-19)17-5-7-25(4)12-17/h9,11,16-17H,5-8,10,12-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyKBAKDEUPGAAYMF-SJORKVTESA-N
MW382.51 g/mol
LogP2.25
Rot. Bonds4

About (3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one

(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one (PubChem CID 92602964) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is (3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
PubChem CID92602964
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
SMILESCc1cc(C)n([C@H](C)CC(=O)N2CCc3nc([C@H]4CCN(C)C4)ncc3C2)n1
InChIInChI=1S/C21H30N6O/c1-14-9-15(2)27(24-14)16(3)10-20(28)26-8-6-19-18(13-26)11-22-21(23-19)17-5-7-25(4)12-17/h9,11,16-17H,5-8,10,12-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyKBAKDEUPGAAYMF-SJORKVTESA-N
XLogP2.25
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one with MolForge

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Related Compounds

1-[2-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 110241688
1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
CID 92579001
2-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110245912
2-(4-methoxyphenyl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92607931
(2S)-2-methyl-1-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 92562477
1-[2-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-phenylpropan-1-one
CID 110241432
(4-methoxycyclohexyl)-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 98135713
(2R)-2-methyl-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 92562486
4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
CID 92607989
1-[2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110243569
1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 110241198
3-(3-methoxy-1,2-oxazol-5-yl)-1-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92608076

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The IUPAC name of (3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one (CID 92602964) is (3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The canonical SMILES for (3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one is Cc1cc(C)n([C@H](C)CC(=O)N2CCc3nc([C@H]4CCN(C)C4)ncc3C2)n1.
What is the InChIKey of (3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The InChIKey is KBAKDEUPGAAYMF-SJORKVTESA-N. The full InChI is InChI=1S/C21H30N6O/c1-14-9-15(2)27(24-14)16(3)10-20(28)26-8-6-19-18(13-26)11-22-21(23-19)17-5-7-25(4)12-17/h9,11,16-17H,5-8,10,12-13H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of (3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one has a molecular weight of 382.51 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one is sourced from PubChem (CID 92602964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).