6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine

C26H22FN7O — CID 178120511

IUPAC6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1nc2nc(-c3cccc(-c4cnn(C)c4)c3)nc(-c3cc4c(cc3F)OCCN4)c2nc1C
InChIInChI=1S/C26H22FN7O/c1-14-15(2)31-26-24(30-14)23(19-10-21-22(11-20(19)27)35-8-7-28-21)32-25(33-26)17-6-4-5-16(9-17)18-12-29-34(3)13-18/h4-6,9-13,28H,7-8H2,1-3H3
InChIKeyAKMNUDZSIXDPSR-UHFFFAOYSA-N
MW467.51 g/mol
LogP4.71
Rot. Bonds3

About 6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine

6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 178120511) has the molecular formula C26H22FN7O and a molecular weight of 467.51 g/mol. Its IUPAC name is 6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID178120511
Molecular FormulaC26H22FN7O
Molecular Weight467.51 g/mol
Exact Mass467.19
IUPAC Name6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1nc2nc(-c3cccc(-c4cnn(C)c4)c3)nc(-c3cc4c(cc3F)OCCN4)c2nc1C
InChIInChI=1S/C26H22FN7O/c1-14-15(2)31-26-24(30-14)23(19-10-21-22(11-20(19)27)35-8-7-28-21)32-25(33-26)17-6-4-5-16(9-17)18-12-29-34(3)13-18/h4-6,9-13,28H,7-8H2,1-3H3
InChIKeyAKMNUDZSIXDPSR-UHFFFAOYSA-N
XLogP4.71
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine (CID 178120511) is 6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine is Cc1nc2nc(-c3cccc(-c4cnn(C)c4)c3)nc(-c3cc4c(cc3F)OCCN4)c2nc1C.
What is the InChIKey of 6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is AKMNUDZSIXDPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O/c1-14-15(2)31-26-24(30-14)23(19-10-21-22(11-20(19)27)35-8-7-28-21)32-25(33-26)17-6-4-5-16(9-17)18-12-29-34(3)13-18/h4-6,9-13,28H,7-8H2,1-3H3.
What are the key properties of 6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 467.51 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridin-4-yl]-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 178120511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).