6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride

C24H28Cl4N6O3 — CID 162313566

About 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride

6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride (PubChem CID 162313566) has the molecular formula C24H28Cl4N6O3 and a molecular weight of 590.34 g/mol. Its IUPAC name is 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
• PubChem CID: 162313566
• Molecular Formula: C24H28Cl4N6O3
• Molecular Weight: 590.34 g/mol
• Exact Mass: 588.10
• IUPAC Name: 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
• SMILES: CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CNC(CO)CO)n3C)[nH]c(=O)c12.Cl
• InChI: InChI=1S/C24H27Cl3N6O3.ClH/c1-12(2)21-20-23(33(31-21)22-17(26)6-13(25)7-18(22)27)29-19(30-24(20)36)8-15-4-5-16(32(15)3)9-28-14(10-34)11-35;/h4-7,12,14,28,34-35H,8-11H2,1-3H3,(H,29,30,36);1H
• InChIKey: RUDPLLJZAXJPQO-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 120.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.34
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

The IUPAC name of 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride (CID 162313566) is 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride.

What is the SMILES notation for 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

The canonical SMILES for 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride is CC(C)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(CNC(CO)CO)n3C)[nH]c(=O)c12.Cl.

What is the InChIKey of 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

The InChIKey is RUDPLLJZAXJPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl3N6O3.ClH/c1-12(2)21-20-23(33(31-21)22-17(26)6-13(25)7-18(22)27)29-19(30-24(20)36)8-15-4-5-16(32(15)3)9-28-14(10-34)11-35;/h4-7,12,14,28,34-35H,8-11H2,1-3H3,(H,29,30,36);1H.

What are the key properties of 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride?

6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride has a molecular weight of 590.34 g/mol, XLogP of 3.99, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 162313566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).