6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C22H21F5N6O — CID 170006131

IUPAC6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c2n1
InChIInChI=1S/C22H21F5N6O/c1-9-5-14(28)30-19(16(9)22(25,26)27)15-13(23)6-12-18(17(15)24)31-21(34-2)32-20(12)33-7-10-3-4-11(8-33)29-10/h5-6,10-11,29H,3-4,7-8H2,1-2H3,(H2,28,30)
InChIKeyPPYUFINJRGJLIB-UHFFFAOYSA-N
MW480.44 g/mol
LogP3.83
Rot. Bonds3

About 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170006131) has the molecular formula C22H21F5N6O and a molecular weight of 480.44 g/mol. Its IUPAC name is 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID170006131
Molecular FormulaC22H21F5N6O
Molecular Weight480.44 g/mol
Exact Mass480.17
IUPAC Name6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c2n1
InChIInChI=1S/C22H21F5N6O/c1-9-5-14(28)30-19(16(9)22(25,26)27)15-13(23)6-12-18(17(15)24)31-21(34-2)32-20(12)33-7-10-3-4-11(8-33)29-10/h5-6,10-11,29H,3-4,7-8H2,1-2H3,(H2,28,30)
InChIKeyPPYUFINJRGJLIB-UHFFFAOYSA-N
XLogP3.83
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170006131) is 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c2n1.
What is the InChIKey of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is PPYUFINJRGJLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N6O/c1-9-5-14(28)30-19(16(9)22(25,26)27)15-13(23)6-12-18(17(15)24)31-21(34-2)32-20(12)33-7-10-3-4-11(8-33)29-10/h5-6,10-11,29H,3-4,7-8H2,1-2H3,(H2,28,30).
What are the key properties of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 480.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170006131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).