4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C22H32N4O3 — CID 110100129

IUPAC4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2(C)CCCN(C(=O)C3CCOCC3)C2)nc2c1CC(=O)N2C(C)C
InChIInChI=1S/C22H32N4O3/c1-14(2)26-18(27)12-17-15(3)23-21(24-19(17)26)22(4)8-5-9-25(13-22)20(28)16-6-10-29-11-7-16/h14,16H,5-13H2,1-4H3
InChIKeyQBJBQVJQHKJMPF-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.39
Rot. Bonds3

About 4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 110100129) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID110100129
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2(C)CCCN(C(=O)C3CCOCC3)C2)nc2c1CC(=O)N2C(C)C
InChIInChI=1S/C22H32N4O3/c1-14(2)26-18(27)12-17-15(3)23-21(24-19(17)26)22(4)8-5-9-25(13-22)20(28)16-6-10-29-11-7-16/h14,16H,5-13H2,1-4H3
InChIKeyQBJBQVJQHKJMPF-UHFFFAOYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(cyclopropylmethyl)-2-[1-(2-methoxyacetyl)piperidin-2-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261607
4,6-Dimethyl-5-[2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]pyrimidin-2-amine
CID 56879898
7-ethyl-4-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 24988083
[4-(Azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone
CID 134410622
[4-(Azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone
CID 134410767
2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72868538
1-[4-[4-(5-Ethyl-4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 92416259
N-[2-[(2R)-2-[7-(cyclohexylmethyl)-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 92629449
N-[2-[(2S)-2-[7-(cyclohexylmethyl)-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 92629450
7-(cyclohexylmethyl)-4-methyl-2-[(2R)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629455
7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629456
4,7-dimethyl-2-[(2R)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629457

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 110100129) is 4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(C2(C)CCCN(C(=O)C3CCOCC3)C2)nc2c1CC(=O)N2C(C)C.
What is the InChIKey of 4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QBJBQVJQHKJMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-14(2)26-18(27)12-17-15(3)23-21(24-19(17)26)22(4)8-5-9-25(13-22)20(28)16-6-10-29-11-7-16/h14,16H,5-13H2,1-4H3.
What are the key properties of 4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 400.52 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-methyl-1-(oxane-4-carbonyl)piperidin-3-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 110100129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).