2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C27H36N6O — CID 135942823

IUPAC2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2)c(N2CCCCC2)c1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1
InChIInChI=1S/C27H36N6O/c1-19-21(17-31-16-13-23-22(18-31)24(34)29-26(28-23)27(2,3)4)25(32-14-9-6-10-15-32)33(30-19)20-11-7-5-8-12-20/h5,7-8,11-12H,6,9-10,13-18H2,1-4H3,(H,28,29,34)
InChIKeyUYOBJOYBPQHNPK-UHFFFAOYSA-N
MW460.63 g/mol
LogP4.11
Rot. Bonds4

About 2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942823) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942823
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Name2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2)c(N2CCCCC2)c1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1
InChIInChI=1S/C27H36N6O/c1-19-21(17-31-16-13-23-22(18-31)24(34)29-26(28-23)27(2,3)4)25(32-14-9-6-10-15-32)33(30-19)20-11-7-5-8-12-20/h5,7-8,11-12H,6,9-10,13-18H2,1-4H3,(H,28,29,34)
InChIKeyUYOBJOYBPQHNPK-UHFFFAOYSA-N
XLogP4.11
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942826
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861714
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861711
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861710
methyl 4-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-5-chloro-1-phenylpyrazole-3-carboxylate
CID 135942803
2-tert-butyl-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944421
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861712
2-tert-butyl-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861733
2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942423
2-tert-butyl-6-[(2,6-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917329
2-tert-butyl-6-[(2,3-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916609

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942823) is 2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nn(-c2ccccc2)c(N2CCCCC2)c1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1.
What is the InChIKey of 2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UYOBJOYBPQHNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O/c1-19-21(17-31-16-13-23-22(18-31)24(34)29-26(28-23)27(2,3)4)25(32-14-9-6-10-15-32)33(30-19)20-11-7-5-8-12-20/h5,7-8,11-12H,6,9-10,13-18H2,1-4H3,(H,28,29,34).
What are the key properties of 2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 460.63 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).