N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

C28H35N7O4 — CID 121230617

IUPACN-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccc(-n2ncc3cnc(Nc4cc(OC)c(OC)c(OCCCN5CCN(C)CC5)c4)nc32)cc1
InChIInChI=1S/C28H35N7O4/c1-33-11-13-34(14-12-33)10-5-15-39-25-17-21(16-24(37-3)26(25)38-4)31-28-29-18-20-19-30-35(27(20)32-28)22-6-8-23(36-2)9-7-22/h6-9,16-19H,5,10-15H2,1-4H3,(H,29,31,32)
InChIKeyPVQUVXVUIZZLMP-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.60
Rot. Bonds11

About N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 121230617) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID121230617
Molecular FormulaC28H35N7O4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC NameN-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccc(-n2ncc3cnc(Nc4cc(OC)c(OC)c(OCCCN5CCN(C)CC5)c4)nc32)cc1
InChIInChI=1S/C28H35N7O4/c1-33-11-13-34(14-12-33)10-5-15-39-25-17-21(16-24(37-3)26(25)38-4)31-28-29-18-20-19-30-35(27(20)32-28)22-6-8-23(36-2)9-7-22/h6-9,16-19H,5,10-15H2,1-4H3,(H,29,31,32)
InChIKeyPVQUVXVUIZZLMP-UHFFFAOYSA-N
XLogP3.60
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 121230617) is N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is COc1ccc(-n2ncc3cnc(Nc4cc(OC)c(OC)c(OCCCN5CCN(C)CC5)c4)nc32)cc1.
What is the InChIKey of N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is PVQUVXVUIZZLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-33-11-13-34(14-12-33)10-5-15-39-25-17-21(16-24(37-3)26(25)38-4)31-28-29-18-20-19-30-35(27(20)32-28)22-6-8-23(36-2)9-7-22/h6-9,16-19H,5,10-15H2,1-4H3,(H,29,31,32).
What are the key properties of N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 533.63 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 121230617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).