(5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone

C21H30N6O — CID 92552439

IUPAC(5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCN1CCc2nc([C@H]3CCCCN3C(=O)c3cc(C(C)(C)C)[nH]n3)ncc2C1
InChIInChI=1S/C21H30N6O/c1-21(2,3)18-11-16(24-25-18)20(28)27-9-6-5-7-17(27)19-22-12-14-13-26(4)10-8-15(14)23-19/h11-12,17H,5-10,13H2,1-4H3,(H,24,25)/t17-/m1/s1
InChIKeyNFOUQJZMVXMVOW-QGZVFWFLSA-N
MW382.51 g/mol
LogP2.85
Rot. Bonds2

About (5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone

(5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone (PubChem CID 92552439) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
PubChem CID92552439
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name(5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCN1CCc2nc([C@H]3CCCCN3C(=O)c3cc(C(C)(C)C)[nH]n3)ncc2C1
InChIInChI=1S/C21H30N6O/c1-21(2,3)18-11-16(24-25-18)20(28)27-9-6-5-7-17(27)19-22-12-14-13-26(4)10-8-15(14)23-19/h11-12,17H,5-10,13H2,1-4H3,(H,24,25)/t17-/m1/s1
InChIKeyNFOUQJZMVXMVOW-QGZVFWFLSA-N
XLogP2.85
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92552434
[2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110240827
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92608999
[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 92581123
1-[2-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110240903
1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110241710
(5-tert-butyl-1H-pyrazol-3-yl)-[2-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 92552453
(5-tert-butyl-1H-pyrazol-3-yl)-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 175652614
[2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 110240855
(2-ethoxyphenyl)-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
CID 92587564
1-[2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 110240399
1-[(2R)-2-[6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95850590

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone (CID 92552439) is (5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone is CN1CCc2nc([C@H]3CCCCN3C(=O)c3cc(C(C)(C)C)[nH]n3)ncc2C1.
What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The InChIKey is NFOUQJZMVXMVOW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N6O/c1-21(2,3)18-11-16(24-25-18)20(28)27-9-6-5-7-17(27)19-22-12-14-13-26(4)10-8-15(14)23-19/h11-12,17H,5-10,13H2,1-4H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
(5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1H-pyrazol-3-yl)-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 92552439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).