6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

C27H25F2N9O2 — CID 151861376

IUPAC6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(OC(F)F)c(N4C[C@H]5[C@@H]4CCN5C)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C27H25F2N9O2/c1-15-9-16(3-5-20(15)39-23-10-22-31-13-34-38(22)14-33-23)35-26-24-17(30-12-32-26)4-6-21(40-27(28)29)25(24)37-11-19-18(37)7-8-36(19)2/h3-6,9-10,12-14,18-19,27H,7-8,11H2,1-2H3,(H,30,32,35)/t18-,19-/m0/s1
InChIKeySKUBYBNMCXOSOK-OALUTQOASA-N
MW545.55 g/mol
LogP4.41
Rot. Bonds7

About 6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 151861376) has the molecular formula C27H25F2N9O2 and a molecular weight of 545.55 g/mol. Its IUPAC name is 6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID151861376
Molecular FormulaC27H25F2N9O2
Molecular Weight545.55 g/mol
Exact Mass545.21
IUPAC Name6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(OC(F)F)c(N4C[C@H]5[C@@H]4CCN5C)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C27H25F2N9O2/c1-15-9-16(3-5-20(15)39-23-10-22-31-13-34-38(22)14-33-23)35-26-24-17(30-12-32-26)4-6-21(40-27(28)29)25(24)37-11-19-18(37)7-8-36(19)2/h3-6,9-10,12-14,18-19,27H,7-8,11H2,1-2H3,(H,30,32,35)/t18-,19-/m0/s1
InChIKeySKUBYBNMCXOSOK-OALUTQOASA-N
XLogP4.41
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine with MolForge

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Related Compounds

5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-propan-2-yloxyquinazolin-4-amine
CID 150514203
5-(2-cyclopropyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146510148
6-methoxy-5-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146510014
5-(3,3-difluoropiperidin-4-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146510161
5-[3-(dimethylamino)azetidin-1-yl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazoline-4,6-diamine
CID 146448695
5-[3-(dimethylamino)cyclopentyl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146448706
5-[3-(dimethylamino)azetidin-1-yl]-6-N-(3,3-dimethyl-2H-furan-5-yl)-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazoline-4,6-diamine
CID 166890591
5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 170966927
6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 149171552
5-fluoro-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-ol
CID 155188332
6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318589
tert-butyl (1S,5R)-3-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801672

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The IUPAC name of 6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (CID 151861376) is 6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(OC(F)F)c(N4C[C@H]5[C@@H]4CCN5C)c23)ccc1Oc1cc2ncnn2cn1.
What is the InChIKey of 6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is SKUBYBNMCXOSOK-OALUTQOASA-N. The full InChI is InChI=1S/C27H25F2N9O2/c1-15-9-16(3-5-20(15)39-23-10-22-31-13-34-38(22)14-33-23)35-26-24-17(30-12-32-26)4-6-21(40-27(28)29)25(24)37-11-19-18(37)7-8-36(19)2/h3-6,9-10,12-14,18-19,27H,7-8,11H2,1-2H3,(H,30,32,35)/t18-,19-/m0/s1.
What are the key properties of 6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 545.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-5-[(1S,5S)-2-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 151861376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).