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

C25H27N5O3 — CID 110261853

IUPAC7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C)c(C(=O)N2CCCC(c3nc(C)c4c(n3)N(Cc3ccccc3)C(=O)C4)C2)o1
InChIInChI=1S/C25H27N5O3/c1-15-20-12-21(31)30(13-18-8-5-4-6-9-18)24(20)28-23(27-15)19-10-7-11-29(14-19)25(32)22-16(2)26-17(3)33-22/h4-6,8-9,19H,7,10-14H2,1-3H3
InChIKeyTWZLODVEJUIZQY-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.50
Rot. Bonds4

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

7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 110261853) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID110261853
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C)c(C(=O)N2CCCC(c3nc(C)c4c(n3)N(Cc3ccccc3)C(=O)C4)C2)o1
InChIInChI=1S/C25H27N5O3/c1-15-20-12-21(31)30(13-18-8-5-4-6-9-18)24(20)28-23(27-15)19-10-7-11-29(14-19)25(32)22-16(2)26-17(3)33-22/h4-6,8-9,19H,7,10-14H2,1-3H3
InChIKeyTWZLODVEJUIZQY-UHFFFAOYSA-N
XLogP3.50
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-benzyl-2-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261867
7-benzyl-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631494
N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 125015105
7-benzyl-4-methyl-2-[(3R)-1-(2-propan-2-yloxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124952748
8-benzyl-4-methyl-2-[(3R)-1-(thiadiazole-4-carbonyl)piperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630270
4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631501
2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261843
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631239
2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631509
(2,4-dimethyl-1,3-oxazol-5-yl)-[(3R)-3-[4-methyl-8-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92636192
7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631492
2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261789

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 110261853) is 7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(C)c(C(=O)N2CCCC(c3nc(C)c4c(n3)N(Cc3ccccc3)C(=O)C4)C2)o1.
What is the InChIKey of 7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is TWZLODVEJUIZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15-20-12-21(31)30(13-18-8-5-4-6-9-18)24(20)28-23(27-15)19-10-7-11-29(14-19)25(32)22-16(2)26-17(3)33-22/h4-6,8-9,19H,7,10-14H2,1-3H3.
What are the key properties of 7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 445.52 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 110261853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).