N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide

C30H30ClN7O4 — CID 166664071

About N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide

N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide (PubChem CID 166664071) has the molecular formula C30H30ClN7O4 and a molecular weight of 588.07 g/mol. Its IUPAC name is N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide
• PubChem CID: 166664071
• Molecular Formula: C30H30ClN7O4
• Molecular Weight: 588.07 g/mol
• Exact Mass: 587.20
• IUPAC Name: N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ncco5)cc4Cl)CC3)cnc2c1-c1ccc(CNC=O)cc1
• InChI: InChI=1S/C30H30ClN7O4/c1-36-27(21-4-2-20(3-5-21)15-32-19-39)25-26(35-36)29(40)38(18-34-25)17-30(41)8-11-37(12-9-30)16-23-7-6-22(14-24(23)31)28-33-10-13-42-28/h2-7,10,13-14,18-19,41H,8-9,11-12,15-17H2,1H3,(H,32,39)
• InChIKey: WYHVZMKSDUJTTP-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 131.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.07
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide?

The IUPAC name of N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide (CID 166664071) is N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide.

What is the SMILES notation for N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide?

The canonical SMILES for N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ncco5)cc4Cl)CC3)cnc2c1-c1ccc(CNC=O)cc1.

What is the InChIKey of N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide?

The InChIKey is WYHVZMKSDUJTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O4/c1-36-27(21-4-2-20(3-5-21)15-32-19-39)25-26(35-36)29(40)38(18-34-25)17-30(41)8-11-37(12-9-30)16-23-7-6-22(14-24(23)31)28-33-10-13-42-28/h2-7,10,13-14,18-19,41H,8-9,11-12,15-17H2,1H3,(H,32,39).

What are the key properties of N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide?

N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide has a molecular weight of 588.07 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide is sourced from PubChem (CID 166664071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).