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

C28H30N4O3 — CID 159951521

IUPAC7-[[4-[(3S)-3-methylmorpholine-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)N3CCOC[C@@H]3C)cc1)C(=O)C2
InChIInChI=1S/C28H30N4O3/c1-18(2)23-6-4-5-7-24(23)26-29-15-22-14-25(33)32(27(22)30-26)16-20-8-10-21(11-9-20)28(34)31-12-13-35-17-19(31)3/h4-11,15,18-19H,12-14,16-17H2,1-3H3/t19-/m0/s1
InChIKeyLFBXZSMECJQQAF-IBGZPJMESA-N
MW470.57 g/mol
LogP4.22
Rot. Bonds5

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

7-[[4-[(3S)-3-methylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159951521) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 7-[[4-[(3S)-3-methylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-[(3S)-3-methylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID159951521
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name7-[[4-[(3S)-3-methylmorpholine-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)N3CCOC[C@@H]3C)cc1)C(=O)C2
InChIInChI=1S/C28H30N4O3/c1-18(2)23-6-4-5-7-24(23)26-29-15-22-14-25(33)32(27(22)30-26)16-20-8-10-21(11-9-20)28(34)31-12-13-35-17-19(31)3/h4-11,15,18-19H,12-14,16-17H2,1-3H3/t19-/m0/s1
InChIKeyLFBXZSMECJQQAF-IBGZPJMESA-N
XLogP4.22
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(3S)-3-methylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[(3S)-3-methylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159951521) is 7-[[4-[(3S)-3-methylmorpholine-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-[(3S)-3-methylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[(3S)-3-methylmorpholine-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)N3CCOC[C@@H]3C)cc1)C(=O)C2.
What is the InChIKey of 7-[[4-[(3S)-3-methylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LFBXZSMECJQQAF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30N4O3/c1-18(2)23-6-4-5-7-24(23)26-29-15-22-14-25(33)32(27(22)30-26)16-20-8-10-21(11-9-20)28(34)31-12-13-35-17-19(31)3/h4-11,15,18-19H,12-14,16-17H2,1-3H3/t19-/m0/s1.
What are the key properties of 7-[[4-[(3S)-3-methylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[(3S)-3-methylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 470.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(3S)-3-methylmorpholine-4-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159951521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).