7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C29H32N4O3 — CID 158683628

IUPAC7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc1)C(=O)C2
InChIInChI=1S/C29H32N4O3/c1-18(2)24-7-5-6-8-25(24)27-30-14-23-13-26(34)33(28(23)31-27)17-21-9-11-22(12-10-21)29(35)32-15-19(3)36-20(4)16-32/h5-12,14,18-20H,13,15-17H2,1-4H3/t19-,20+
InChIKeyUETSFAHPRMHPAT-BGYRXZFFSA-N
MW484.60 g/mol
LogP4.61
Rot. Bonds5

About 7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158683628) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158683628
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc1)C(=O)C2
InChIInChI=1S/C29H32N4O3/c1-18(2)24-7-5-6-8-25(24)27-30-14-23-13-26(34)33(28(23)31-27)17-21-9-11-22(12-10-21)29(35)32-15-19(3)36-20(4)16-32/h5-12,14,18-20H,13,15-17H2,1-4H3/t19-,20+
InChIKeyUETSFAHPRMHPAT-BGYRXZFFSA-N
XLogP4.61
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158683628) is 7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc1)C(=O)C2.
What is the InChIKey of 7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UETSFAHPRMHPAT-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-18(2)24-7-5-6-8-25(24)27-30-14-23-13-26(34)33(28(23)31-27)17-21-9-11-22(12-10-21)29(35)32-15-19(3)36-20(4)16-32/h5-12,14,18-20H,13,15-17H2,1-4H3/t19-,20+.
What are the key properties of 7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 484.60 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158683628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).