5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

C24H23N7O2 — CID 50925041

IUPAC5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3nc4ccccc4[nH]3)c2c1=O
InChIInChI=1S/C24H23N7O2/c1-24(2,33)19-9-8-14(11-25-19)17-10-18-21(23(32)31(3)13-27-18)22(30-17)26-12-20-28-15-6-4-5-7-16(15)29-20/h4-11,13,33H,12H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyXYIFGUFZTBPCON-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.11
Rot. Bonds5

About 5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 50925041) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID50925041
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3nc4ccccc4[nH]3)c2c1=O
InChIInChI=1S/C24H23N7O2/c1-24(2,33)19-9-8-14(11-25-19)17-10-18-21(23(32)31(3)13-27-18)22(30-17)26-12-20-28-15-6-4-5-7-16(15)29-20/h4-11,13,33H,12H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyXYIFGUFZTBPCON-UHFFFAOYSA-N
XLogP3.11
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 50925041) is 5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3nc4ccccc4[nH]3)c2c1=O.
What is the InChIKey of 5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XYIFGUFZTBPCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-24(2,33)19-9-8-14(11-25-19)17-10-18-21(23(32)31(3)13-27-18)22(30-17)26-12-20-28-15-6-4-5-7-16(15)29-20/h4-11,13,33H,12H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 441.50 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50925041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).