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

C25H25FN8O — CID 122474425

IUPACN-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2ncc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc32)c1
InChIInChI=1S/C25H25FN8O/c1-3-23(35)29-18-5-4-6-20(13-18)34-24-17(16-28-34)15-27-25(31-24)30-19-7-8-22(21(26)14-19)33-11-9-32(2)10-12-33/h3-8,13-16H,1,9-12H2,2H3,(H,29,35)(H,27,30,31)
InChIKeyHSHBJHUHCQREAR-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.57
Rot. Bonds6

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

N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 122474425) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide
PubChem CID122474425
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC NameN-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2ncc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc32)c1
InChIInChI=1S/C25H25FN8O/c1-3-23(35)29-18-5-4-6-20(13-18)34-24-17(16-28-34)15-27-25(31-24)30-19-7-8-22(21(26)14-19)33-11-9-32(2)10-12-33/h3-8,13-16H,1,9-12H2,2H3,(H,29,35)(H,27,30,31)
InChIKeyHSHBJHUHCQREAR-UHFFFAOYSA-N
XLogP3.57
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 122474425) is N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2ncc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc32)c1.
What is the InChIKey of N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is HSHBJHUHCQREAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c1-3-23(35)29-18-5-4-6-20(13-18)34-24-17(16-28-34)15-27-25(31-24)30-19-7-8-22(21(26)14-19)33-11-9-32(2)10-12-33/h3-8,13-16H,1,9-12H2,2H3,(H,29,35)(H,27,30,31).
What are the key properties of N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 472.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122474425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).