(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

C21H30N6O — CID 92562477

IUPAC(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
SMILESCc1ccn(C[C@H](C)C(=O)N2CCc3nc([C@@H]4CCCN(C)C4)ncc3C2)n1
InChIInChI=1S/C21H30N6O/c1-15(12-27-10-6-16(2)24-27)21(28)26-9-7-19-18(14-26)11-22-20(23-19)17-5-4-8-25(3)13-17/h6,10-11,15,17H,4-5,7-9,12-14H2,1-3H3/t15-,17+/m0/s1
InChIKeyCYDOKEGCOMEVOM-DOTOQJQBSA-N
MW382.51 g/mol
LogP2.01
Rot. Bonds4

About (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

(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 (PubChem CID 92562477) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92562477
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name(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
SMILESCc1ccn(C[C@H](C)C(=O)N2CCc3nc([C@@H]4CCCN(C)C4)ncc3C2)n1
InChIInChI=1S/C21H30N6O/c1-15(12-27-10-6-16(2)24-27)21(28)26-9-7-19-18(14-26)11-22-20(23-19)17-5-4-8-25(3)13-17/h6,10-11,15,17H,4-5,7-9,12-14H2,1-3H3/t15-,17+/m0/s1
InChIKeyCYDOKEGCOMEVOM-DOTOQJQBSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one
CID 92562466
(2R)-2-methyl-3-(3-methylpyrazol-1-yl)-1-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 92562456
1-[2-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-phenylpropan-1-one
CID 110241432
(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
1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 110241198
(2R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 92562650
(2R)-1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-piperidin-1-ylpropan-1-one
CID 92551325
1-[2-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92581213
6-(cyclohexylmethyl)-2-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 110241435
(2R)-1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenylpropan-1-one
CID 92582598
1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
CID 92579001

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccn(C[C@H](C)C(=O)N2CCc3nc([C@@H]4CCCN(C)C4)ncc3C2)n1.
What is the InChIKey of (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?
The InChIKey is CYDOKEGCOMEVOM-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H30N6O/c1-15(12-27-10-6-16(2)24-27)21(28)26-9-7-19-18(14-26)11-22-20(23-19)17-5-4-8-25(3)13-17/h6,10-11,15,17H,4-5,7-9,12-14H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.51 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92562477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).