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

C31H34N10O2 — CID 166890591

IUPAC5-[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
SMILESCc1cc(Nc2ncnc3ccc(NC4=CC(C)(C)CO4)c(N4CC(N(C)C)C4)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C31H34N10O2/c1-19-10-20(6-9-24(19)43-26-11-25-33-17-36-41(25)18-35-26)37-30-28-22(32-16-34-30)7-8-23(38-27-12-31(2,3)15-42-27)29(28)40-13-21(14-40)39(4)5/h6-12,16-18,21,38H,13-15H2,1-5H3,(H,32,34,37)
InChIKeyKMECGHFJSNPWAH-UHFFFAOYSA-N
MW578.68 g/mol
LogP4.97
Rot. Bonds8

About 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

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 (PubChem CID 166890591) has the molecular formula C31H34N10O2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID166890591
Molecular FormulaC31H34N10O2
Molecular Weight578.68 g/mol
Exact Mass578.29
IUPAC Name5-[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
SMILESCc1cc(Nc2ncnc3ccc(NC4=CC(C)(C)CO4)c(N4CC(N(C)C)C4)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C31H34N10O2/c1-19-10-20(6-9-24(19)43-26-11-25-33-17-36-41(25)18-35-26)37-30-28-22(32-16-34-30)7-8-23(38-27-12-31(2,3)15-42-27)29(28)40-13-21(14-40)39(4)5/h6-12,16-18,21,38H,13-15H2,1-5H3,(H,32,34,37)
InChIKeyKMECGHFJSNPWAH-UHFFFAOYSA-N
XLogP4.97
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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-(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-[(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-[(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
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
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-(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
(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]azetidin-1-yl]but-2-en-1-one
CID 170966837
(14S)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-12,15-dioxa-1,6,8-triazatetracyclo[12.3.1.02,11.05,10]octadeca-2(11),3,5(10),6,8-pentaen-9-amine
CID 171094668
6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 175939139

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncnc3ccc(NC4=CC(C)(C)CO4)c(N4CC(N(C)C)C4)c23)ccc1Oc1cc2ncnn2cn1.
What is the InChIKey of 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?
The InChIKey is KMECGHFJSNPWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N10O2/c1-19-10-20(6-9-24(19)43-26-11-25-33-17-36-41(25)18-35-26)37-30-28-22(32-16-34-30)7-8-23(38-27-12-31(2,3)15-42-27)29(28)40-13-21(14-40)39(4)5/h6-12,16-18,21,38H,13-15H2,1-5H3,(H,32,34,37).
What are the key properties of 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?
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 has a molecular weight of 578.68 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166890591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).