N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

C25H25FN8O — CID 118361415

IUPACN-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C25H25FN8O/c1-3-22(35)28-19-12-16(11-17(26)13-19)23-21-15-27-32-24(21)31-25(30-23)29-18-5-4-6-20(14-18)34-9-7-33(2)8-10-34/h3-6,11-15H,1,7-10H2,2H3,(H,28,35)(H2,27,29,30,31,32)
InChIKeyJCPOAFXXTDLQNO-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.78
Rot. Bonds6

About N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361415) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118361415
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC NameN-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C25H25FN8O/c1-3-22(35)28-19-12-16(11-17(26)13-19)23-21-15-27-32-24(21)31-25(30-23)29-18-5-4-6-20(14-18)34-9-7-33(2)8-10-34/h3-6,11-15H,1,7-10H2,2H3,(H,28,35)(H2,27,29,30,31,32)
InChIKeyJCPOAFXXTDLQNO-UHFFFAOYSA-N
XLogP3.78
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361415) is N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1.
What is the InChIKey of N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is JCPOAFXXTDLQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c1-3-22(35)28-19-12-16(11-17(26)13-19)23-21-15-27-32-24(21)31-25(30-23)29-18-5-4-6-20(14-18)34-9-7-33(2)8-10-34/h3-6,11-15H,1,7-10H2,2H3,(H,28,35)(H2,27,29,30,31,32).
What are the key properties of N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 472.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).