4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C26H34N4O2 — CID 95831940

IUPAC4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCCN2C(=O)CC(C)C)nc2c1CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C26H34N4O2/c1-18(2)16-23(31)29-14-8-7-13-22(29)25-27-19(3)21-17-24(32)30(26(21)28-25)15-9-12-20-10-5-4-6-11-20/h4-6,10-11,18,22H,7-9,12-17H2,1-3H3/t22-/m0/s1
InChIKeyFOJQIWFQWXEUAR-QFIPXVFZSA-N
MW434.58 g/mol
LogP4.41
Rot. Bonds7

About 4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 95831940) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID95831940
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCCN2C(=O)CC(C)C)nc2c1CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C26H34N4O2/c1-18(2)16-23(31)29-14-8-7-13-22(29)25-27-19(3)21-17-24(32)30(26(21)28-25)15-9-12-20-10-5-4-6-11-20/h4-6,10-11,18,22H,7-9,12-17H2,1-3H3/t22-/m0/s1
InChIKeyFOJQIWFQWXEUAR-QFIPXVFZSA-N
XLogP4.41
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261581
4-methyl-2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630357
4-methyl-7-(2-phenylethyl)-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831954
2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629427
4-methyl-8-(2-phenylethyl)-2-[(2R)-1-propanoylpiperidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629786
2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631416
4-methyl-7-(2-phenylethyl)-2-[(2S)-1-(1H-pyrazole-5-carbonyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95840103
2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261843
4-methyl-2-[(2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629556
2-[(2S)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 95831226
N-[2-[2-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 110261732
4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631501

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 95831940) is 4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@@H]2CCCCN2C(=O)CC(C)C)nc2c1CC(=O)N2CCCc1ccccc1.
What is the InChIKey of 4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is FOJQIWFQWXEUAR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-18(2)16-23(31)29-14-8-7-13-22(29)25-27-19(3)21-17-24(32)30(26(21)28-25)15-9-12-20-10-5-4-6-11-20/h4-6,10-11,18,22H,7-9,12-17H2,1-3H3/t22-/m0/s1.
What are the key properties of 4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 434.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 95831940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).