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3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C25H26N6O2 — CID 171758135

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCc1cc(C)cc(CNc2cnc3n(c2=O)C(C(=O)NCc2cc4cnccc4[nH]2)CC3)c1
InChIInChI=1S/C25H26N6O2/c1-15-7-16(2)9-17(8-15)11-27-21-14-28-23-4-3-22(31(23)25(21)33)24(32)29-13-19-10-18-12-26-6-5-20(18)30-19/h5-10,12,14,22,27,30H,3-4,11,13H2,1-2H3,(H,29,32)
InChIKeyLVNACZXZHOLQKR-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.15
Rot. Bonds6

About 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 171758135) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID171758135
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCc1cc(C)cc(CNc2cnc3n(c2=O)C(C(=O)NCc2cc4cnccc4[nH]2)CC3)c1
InChIInChI=1S/C25H26N6O2/c1-15-7-16(2)9-17(8-15)11-27-21-14-28-23-4-3-22(31(23)25(21)33)24(32)29-13-19-10-18-12-26-6-5-20(18)30-19/h5-10,12,14,22,27,30H,3-4,11,13H2,1-2H3,(H,29,32)
InChIKeyLVNACZXZHOLQKR-UHFFFAOYSA-N
XLogP3.15
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 171758135) is 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is Cc1cc(C)cc(CNc2cnc3n(c2=O)C(C(=O)NCc2cc4cnccc4[nH]2)CC3)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is LVNACZXZHOLQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-15-7-16(2)9-17(8-15)11-27-21-14-28-23-4-3-22(31(23)25(21)33)24(32)29-13-19-10-18-12-26-6-5-20(18)30-19/h5-10,12,14,22,27,30H,3-4,11,13H2,1-2H3,(H,29,32).
What are the key properties of 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 171758135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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