N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide

C21H20N6O3 — CID 136558577

About N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide

N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 136558577) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide
• PubChem CID: 136558577
• Molecular Formula: C21H20N6O3
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.16
• IUPAC Name: N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-n2ncc3c(=O)[nH]c(Nc4ccc(CCO)cc4)nc32)c1
• InChI: InChI=1S/C21H20N6O3/c1-13(29)23-16-3-2-4-17(11-16)27-19-18(12-22-27)20(30)26-21(25-19)24-15-7-5-14(6-8-15)9-10-28/h2-8,11-12,28H,9-10H2,1H3,(H,23,29)(H2,24,25,26,30)
• InChIKey: XAHVPUNDUKLUPD-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 124.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide (CID 136558577) is N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2ncc3c(=O)[nH]c(Nc4ccc(CCO)cc4)nc32)c1.

What is the InChIKey of N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide?

The InChIKey is XAHVPUNDUKLUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13(29)23-16-3-2-4-17(11-16)27-19-18(12-22-27)20(30)26-21(25-19)24-15-7-5-14(6-8-15)9-10-28/h2-8,11-12,28H,9-10H2,1H3,(H,23,29)(H2,24,25,26,30).

What are the key properties of N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide?

N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 404.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 136558577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).