3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C24H30N4O3S — CID 155434355

IUPAC3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@H]4CCCC[C@@H]4c4ccsc4)CC3)cnc21
InChIInChI=1S/C24H30N4O3S/c1-26-10-6-20-21(26)25-16-28(23(20)30)15-24(31)8-11-27(12-9-24)22(29)19-5-3-2-4-18(19)17-7-13-32-14-17/h6-7,10,13-14,16,18-19,31H,2-5,8-9,11-12,15H2,1H3/t18-,19+/m1/s1
InChIKeyGQPHHGFABJNIJA-MOPGFXCFSA-N
MW454.60 g/mol
LogP3.12
Rot. Bonds4

About 3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 155434355) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID155434355
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@H]4CCCC[C@@H]4c4ccsc4)CC3)cnc21
InChIInChI=1S/C24H30N4O3S/c1-26-10-6-20-21(26)25-16-28(23(20)30)15-24(31)8-11-27(12-9-24)22(29)19-5-3-2-4-18(19)17-7-13-32-14-17/h6-7,10,13-14,16,18-19,31H,2-5,8-9,11-12,15H2,1H3/t18-,19+/m1/s1
InChIKeyGQPHHGFABJNIJA-MOPGFXCFSA-N
XLogP3.12
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 155434355) is 3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@H]4CCCC[C@@H]4c4ccsc4)CC3)cnc21.
What is the InChIKey of 3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is GQPHHGFABJNIJA-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-26-10-6-20-21(26)25-16-28(23(20)30)15-24(31)8-11-27(12-9-24)22(29)19-5-3-2-4-18(19)17-7-13-32-14-17/h6-7,10,13-14,16,18-19,31H,2-5,8-9,11-12,15H2,1H3/t18-,19+/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 454.60 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155434355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).