N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide

C22H23FN6O2 — CID 163980895

IUPACN-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC2=C(F)C=NC(C)(Nc3ccc4c(c3)NCCO4)N2)c1
InChIInChI=1S/C22H23FN6O2/c1-3-20(30)26-14-5-4-6-15(11-14)27-21-17(23)13-25-22(2,29-21)28-16-7-8-19-18(12-16)24-9-10-31-19/h3-8,11-13,24,27-29H,1,9-10H2,2H3,(H,26,30)
InChIKeyWUNQLZUKTWWRKB-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.63
Rot. Bonds6

About N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide (PubChem CID 163980895) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide
PubChem CID163980895
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC NameN-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC2=C(F)C=NC(C)(Nc3ccc4c(c3)NCCO4)N2)c1
InChIInChI=1S/C22H23FN6O2/c1-3-20(30)26-14-5-4-6-15(11-14)27-21-17(23)13-25-22(2,29-21)28-16-7-8-19-18(12-16)24-9-10-31-19/h3-8,11-13,24,27-29H,1,9-10H2,2H3,(H,26,30)
InChIKeyWUNQLZUKTWWRKB-UHFFFAOYSA-N
XLogP3.63
TPSA98.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

1-[[5-[[6-[3-(buta-1,3-dien-2-ylamino)anilino]-5-fluoro-2-methyl-1H-pyrimidin-2-yl]amino]-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 147828302
N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 11855182
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)prop-2-enamide
CID 2724804
N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]prop-2-enamide
CID 167449607
N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174465
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide
CID 146344605
N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 57352832
ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
CID 155732749
N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyridine-3-carboxamide
CID 110778271
2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260676
ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide (CID 163980895) is N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC2=C(F)C=NC(C)(Nc3ccc4c(c3)NCCO4)N2)c1.
What is the InChIKey of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide?
The InChIKey is WUNQLZUKTWWRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-3-20(30)26-14-5-4-6-15(11-14)27-21-17(23)13-25-22(2,29-21)28-16-7-8-19-18(12-16)24-9-10-31-19/h3-8,11-13,24,27-29H,1,9-10H2,2H3,(H,26,30).
What are the key properties of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide has a molecular weight of 422.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoro-2-methyl-1H-pyrimidin-6-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163980895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).