[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C22H28N4OS — CID 92609107

IUPAC[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCN1CCc2nc(C3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)ncc2C1
InChIInChI=1S/C22H28N4OS/c1-25-9-8-18-17(14-25)13-23-21(24-18)15-6-10-26(11-7-15)22(27)20-12-16-4-2-3-5-19(16)28-20/h12-13,15H,2-11,14H2,1H3
InChIKeyLTFLPCJLACKNIN-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.42
Rot. Bonds2

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

[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 92609107) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is [4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID92609107
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCN1CCc2nc(C3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)ncc2C1
InChIInChI=1S/C22H28N4OS/c1-25-9-8-18-17(14-25)13-23-21(24-18)15-6-10-26(11-7-15)22(27)20-12-16-4-2-3-5-19(16)28-20/h12-13,15H,2-11,14H2,1H3
InChIKeyLTFLPCJLACKNIN-UHFFFAOYSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 92567936
[(3R)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 92559321
[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 92559323
[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 92581626
2-cyclohexyl-1-[(3R)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 95850669
(2,6-dimethoxyphenyl)-[(3R)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92609056
(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 56742835
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92605224
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3R)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92605223
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772

Frequently Asked Questions

What is the IUPAC name of [4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 92609107) is [4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CN1CCc2nc(C3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)ncc2C1.
What is the InChIKey of [4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is LTFLPCJLACKNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-25-9-8-18-17(14-25)13-23-21(24-18)15-6-10-26(11-7-15)22(27)20-12-16-4-2-3-5-19(16)28-20/h12-13,15H,2-11,14H2,1H3.
What are the key properties of [4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 396.56 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 92609107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).