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

C22H21FN6O2 — CID 59174374

IUPACN-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)N(C)CCO4)ncc2F)c1
InChIInChI=1S/C22H21FN6O2/c1-3-20(30)25-14-5-4-6-15(11-14)26-21-17(23)13-24-22(28-21)27-16-7-8-19-18(12-16)29(2)9-10-31-19/h3-8,11-13H,1,9-10H2,2H3,(H,25,30)(H2,24,26,27,28)
InChIKeyOOPSGLUITPSZOK-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.06
Rot. Bonds6

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

N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174374) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174374
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC NameN-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)N(C)CCO4)ncc2F)c1
InChIInChI=1S/C22H21FN6O2/c1-3-20(30)25-14-5-4-6-15(11-14)26-21-17(23)13-24-22(28-21)27-16-7-8-19-18(12-16)29(2)9-10-31-19/h3-8,11-13H,1,9-10H2,2H3,(H,25,30)(H2,24,26,27,28)
InChIKeyOOPSGLUITPSZOK-UHFFFAOYSA-N
XLogP4.06
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.06
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-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174374) is N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)N(C)CCO4)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is OOPSGLUITPSZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-3-20(30)25-14-5-4-6-15(11-14)26-21-17(23)13-24-22(28-21)27-16-7-8-19-18(12-16)29(2)9-10-31-19/h3-8,11-13H,1,9-10H2,2H3,(H,25,30)(H2,24,26,27,28).
What are the key properties of N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 420.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).