7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one

C28H32FN7O2 — CID 166092474

IUPAC7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cc(-c3nc(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)c(CN(C)C)c4)c(F)nc3N)ccc2c(=O)[nH]1
InChIInChI=1S/C28H32FN7O2/c1-15-12-36(13-16(2)38-15)23-9-7-18(10-20(23)14-35(4)5)24-26(29)34-27(30)25(33-24)19-6-8-21-22(11-19)31-17(3)32-28(21)37/h6-11,15-16H,12-14H2,1-5H3,(H2,30,34)(H,31,32,37)/t15-,16+
InChIKeyHKZOKUNOZZMBMD-IYBDPMFKSA-N
MW517.61 g/mol
LogP3.75
Rot. Bonds5

About 7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one

7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one (PubChem CID 166092474) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is 7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one
PubChem CID166092474
Molecular FormulaC28H32FN7O2
Molecular Weight517.61 g/mol
Exact Mass517.26
IUPAC Name7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cc(-c3nc(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)c(CN(C)C)c4)c(F)nc3N)ccc2c(=O)[nH]1
InChIInChI=1S/C28H32FN7O2/c1-15-12-36(13-16(2)38-15)23-9-7-18(10-20(23)14-35(4)5)24-26(29)34-27(30)25(33-24)19-6-8-21-22(11-19)31-17(3)32-28(21)37/h6-11,15-16H,12-14H2,1-5H3,(H2,30,34)(H,31,32,37)/t15-,16+
InChIKeyHKZOKUNOZZMBMD-IYBDPMFKSA-N
XLogP3.75
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one (CID 166092474) is 7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one is Cc1nc2cc(-c3nc(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)c(CN(C)C)c4)c(F)nc3N)ccc2c(=O)[nH]1.
What is the InChIKey of 7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one?
The InChIKey is HKZOKUNOZZMBMD-IYBDPMFKSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-15-12-36(13-16(2)38-15)23-9-7-18(10-20(23)14-35(4)5)24-26(29)34-27(30)25(33-24)19-6-8-21-22(11-19)31-17(3)32-28(21)37/h6-11,15-16H,12-14H2,1-5H3,(H2,30,34)(H,31,32,37)/t15-,16+.
What are the key properties of 7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one?
7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 517.61 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 166092474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).