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

C24H22FN7O2 — CID 118361455

IUPACN-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(F)c23)c1
InChIInChI=1S/C24H22FN7O2/c1-2-19(33)26-16-6-3-5-15(13-16)21-20-22(25)30-31-23(20)29-24(28-21)27-17-7-4-8-18(14-17)32-9-11-34-12-10-32/h2-8,13-14H,1,9-12H2,(H,26,33)(H2,27,28,29,30,31)
InChIKeyAEBCCRVHRCZKQG-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.86
Rot. Bonds6

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

N-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361455) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118361455
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC NameN-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(F)c23)c1
InChIInChI=1S/C24H22FN7O2/c1-2-19(33)26-16-6-3-5-15(13-16)21-20-22(25)30-31-23(20)29-24(28-21)27-17-7-4-8-18(14-17)32-9-11-34-12-10-32/h2-8,13-14H,1,9-12H2,(H,26,33)(H2,27,28,29,30,31)
InChIKeyAEBCCRVHRCZKQG-UHFFFAOYSA-N
XLogP3.86
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.86
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-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361455) is N-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(F)c23)c1.
What is the InChIKey of N-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is AEBCCRVHRCZKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-2-19(33)26-16-6-3-5-15(13-16)21-20-22(25)30-31-23(20)29-24(28-21)27-17-7-4-8-18(14-17)32-9-11-34-12-10-32/h2-8,13-14H,1,9-12H2,(H,26,33)(H2,27,28,29,30,31).
What are the key properties of N-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 459.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-fluoro-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).