7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one

C21H25N5O3S — CID 136930815

IUPAC7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCc1scc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4cnn(C)c4)CC3)nc12
InChIInChI=1S/C21H25N5O3S/c1-13-19-16(12-30-13)21(29)24-17(23-19)4-3-5-18(27)26-8-6-14(7-9-26)20(28)15-10-22-25(2)11-15/h10-12,14H,3-9H2,1-2H3,(H,23,24,29)
InChIKeyXGDHAOYPJGRQIA-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.47
Rot. Bonds6

About 7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one

7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136930815) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136930815
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCc1scc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4cnn(C)c4)CC3)nc12
InChIInChI=1S/C21H25N5O3S/c1-13-19-16(12-30-13)21(29)24-17(23-19)4-3-5-18(27)26-8-6-14(7-9-26)20(28)15-10-22-25(2)11-15/h10-12,14H,3-9H2,1-2H3,(H,23,24,29)
InChIKeyXGDHAOYPJGRQIA-UHFFFAOYSA-N
XLogP2.47
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one
CID 136930848
1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136929613
3-methyl-6-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-7H-imidazo[1,5-a]pyrazin-8-one
CID 118498310
6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136930790
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-8-methyl-3H-quinazolin-4-one
CID 136607609
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136607500
benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate
CID 136929572
2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136930804
7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136929591
7-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136930802
6-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 118507414

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one (CID 136930815) is 7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one is Cc1scc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4cnn(C)c4)CC3)nc12.
What is the InChIKey of 7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is XGDHAOYPJGRQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-13-19-16(12-30-13)21(29)24-17(23-19)4-3-5-18(27)26-8-6-14(7-9-26)20(28)15-10-22-25(2)11-15/h10-12,14H,3-9H2,1-2H3,(H,23,24,29).
What are the key properties of 7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one?
7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 427.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136930815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).