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

C24H21F2N7O2 — CID 118361689

IUPACN-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C24H21F2N7O2/c1-2-21(34)28-14-3-5-18(25)16(11-14)22-17-13-27-32-23(17)31-24(30-22)29-15-4-6-19(26)20(12-15)33-7-9-35-10-8-33/h2-6,11-13H,1,7-10H2,(H,28,34)(H2,27,29,30,31,32)
InChIKeyXYODCDNMZAXTHK-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.00
Rot. Bonds6

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

N-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361689) has the molecular formula C24H21F2N7O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is N-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118361689
Molecular FormulaC24H21F2N7O2
Molecular Weight477.48 g/mol
Exact Mass477.17
IUPAC NameN-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)nc3[nH]ncc23)c1
InChIInChI=1S/C24H21F2N7O2/c1-2-21(34)28-14-3-5-18(25)16(11-14)22-17-13-27-32-23(17)31-24(30-22)29-15-4-6-19(26)20(12-15)33-7-9-35-10-8-33/h2-6,11-13H,1,7-10H2,(H,28,34)(H2,27,29,30,31,32)
InChIKeyXYODCDNMZAXTHK-UHFFFAOYSA-N
XLogP4.00
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.00
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-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361689) is N-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)nc3[nH]ncc23)c1.
What is the InChIKey of N-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is XYODCDNMZAXTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O2/c1-2-21(34)28-14-3-5-18(25)16(11-14)22-17-13-27-32-23(17)31-24(30-22)29-15-4-6-19(26)20(12-15)33-7-9-35-10-8-33/h2-6,11-13H,1,7-10H2,(H,28,34)(H2,27,29,30,31,32).
What are the key properties of N-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 477.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).