N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

C30H34N8O2 — CID 90095677

IUPACN-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3c2cnn3C2CCCCO2)c1
InChIInChI=1S/C30H34N8O2/c1-3-26(39)32-22-9-6-8-21(18-22)28-25-20-31-38(27-12-4-5-17-40-27)29(25)35-30(34-28)33-23-10-7-11-24(19-23)37-15-13-36(2)14-16-37/h3,6-11,18-20,27H,1,4-5,12-17H2,2H3,(H,32,39)(H,33,34,35)
InChIKeyXZFDNTYJZBTKDC-UHFFFAOYSA-N
MW538.66 g/mol
LogP4.81
Rot. Bonds7

About N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 90095677) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID90095677
Molecular FormulaC30H34N8O2
Molecular Weight538.66 g/mol
Exact Mass538.28
IUPAC NameN-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3c2cnn3C2CCCCO2)c1
InChIInChI=1S/C30H34N8O2/c1-3-26(39)32-22-9-6-8-21(18-22)28-25-20-31-38(27-12-4-5-17-40-27)29(25)35-30(34-28)33-23-10-7-11-24(19-23)37-15-13-36(2)14-16-37/h3,6-11,18-20,27H,1,4-5,12-17H2,2H3,(H,32,39)(H,33,34,35)
InChIKeyXZFDNTYJZBTKDC-UHFFFAOYSA-N
XLogP4.81
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide 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-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 90095677) is N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3c2cnn3C2CCCCO2)c1.
What is the InChIKey of N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is XZFDNTYJZBTKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-3-26(39)32-22-9-6-8-21(18-22)28-25-20-31-38(27-12-4-5-17-40-27)29(25)35-30(34-28)33-23-10-7-11-24(19-23)37-15-13-36(2)14-16-37/h3,6-11,18-20,27H,1,4-5,12-17H2,2H3,(H,32,39)(H,33,34,35).
What are the key properties of N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 538.66 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 90095677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).