7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C30H34N4O3 — CID 158227007

IUPAC7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCC1CCCCN1C(=O)c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C30H34N4O3/c1-20(2)25-9-4-5-10-26(25)28-31-17-23-16-27(35)34(29(23)32-28)18-21-11-13-22(14-12-21)30(36)33-15-7-6-8-24(33)19-37-3/h4-5,9-14,17,20,24H,6-8,15-16,18-19H2,1-3H3
InChIKeyLMMXUGAHOHFSLH-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.00
Rot. Bonds7

About 7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158227007) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158227007
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCC1CCCCN1C(=O)c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C30H34N4O3/c1-20(2)25-9-4-5-10-26(25)28-31-17-23-16-27(35)34(29(23)32-28)18-21-11-13-22(14-12-21)30(36)33-15-7-6-8-24(33)19-37-3/h4-5,9-14,17,20,24H,6-8,15-16,18-19H2,1-3H3
InChIKeyLMMXUGAHOHFSLH-UHFFFAOYSA-N
XLogP5.00
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158227007) is 7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCC1CCCCN1C(=O)c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C(C)C)nc32)cc1.
What is the InChIKey of 7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LMMXUGAHOHFSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-20(2)25-9-4-5-10-26(25)28-31-17-23-16-27(35)34(29(23)32-28)18-21-11-13-22(14-12-21)30(36)33-15-7-6-8-24(33)19-37-3/h4-5,9-14,17,20,24H,6-8,15-16,18-19H2,1-3H3.
What are the key properties of 7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 498.63 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158227007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).