3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide

C21H19N7O — CID 122685183

IUPAC3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
SMILESNC(=O)c1cccn2c(-c3nc4c(c(NCc5ccccc5)n3)NCC4)ncc12
InChIInChI=1S/C21H19N7O/c22-18(29)14-7-4-10-28-16(14)12-25-21(28)20-26-15-8-9-23-17(15)19(27-20)24-11-13-5-2-1-3-6-13/h1-7,10,12,23H,8-9,11H2,(H2,22,29)(H,24,26,27)
InChIKeyIAQNHJTYVYMPNR-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.47
Rot. Bonds5

About 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide

3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide (PubChem CID 122685183) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
PubChem CID122685183
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
SMILESNC(=O)c1cccn2c(-c3nc4c(c(NCc5ccccc5)n3)NCC4)ncc12
InChIInChI=1S/C21H19N7O/c22-18(29)14-7-4-10-28-16(14)12-25-21(28)20-26-15-8-9-23-17(15)19(27-20)24-11-13-5-2-1-3-6-13/h1-7,10,12,23H,8-9,11H2,(H2,22,29)(H,24,26,27)
InChIKeyIAQNHJTYVYMPNR-UHFFFAOYSA-N
XLogP2.47
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide (CID 122685183) is 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide is NC(=O)c1cccn2c(-c3nc4c(c(NCc5ccccc5)n3)NCC4)ncc12.
What is the InChIKey of 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?
The InChIKey is IAQNHJTYVYMPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c22-18(29)14-7-4-10-28-16(14)12-25-21(28)20-26-15-8-9-23-17(15)19(27-20)24-11-13-5-2-1-3-6-13/h1-7,10,12,23H,8-9,11H2,(H2,22,29)(H,24,26,27).
What are the key properties of 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?
3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide has a molecular weight of 385.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide is sourced from PubChem (CID 122685183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).