N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C25H29ClN8O2 — CID 11533556

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 11533556) has the molecular formula C25H29ClN8O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• PubChem CID: 11533556
• Molecular Formula: C25H29ClN8O2
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• SMILES: CN1CCN(CCCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
• InChI: InChI=1S/C25H29ClN8O2/c1-33-10-12-34(13-11-33)9-4-14-35-25-22-23(28-17-29-24(22)31-32-25)30-18-6-7-21(20(26)15-18)36-16-19-5-2-3-8-27-19/h2-3,5-8,15,17H,4,9-14,16H2,1H3,(H2,28,29,30,31,32)
• InChIKey: BERLNDGSHCXVKP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 11533556) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CN1CCN(CCCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1.

What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The InChIKey is BERLNDGSHCXVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O2/c1-33-10-12-34(13-11-33)9-4-14-35-25-22-23(28-17-29-24(22)31-32-25)30-18-6-7-21(20(26)15-18)36-16-19-5-2-3-8-27-19/h2-3,5-8,15,17H,4,9-14,16H2,1H3,(H2,28,29,30,31,32).

What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 509.01 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11533556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).