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

C29H31N9O2 — CID 150514203

IUPAC5-[(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
SMILESCc1cc(Nc2ncnc3ccc(OC(C)C)c(N4C[C@H]5[C@@H]4CCN5C)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C29H31N9O2/c1-17(2)39-24-8-6-20-27(28(24)37-13-22-21(37)9-10-36(22)4)29(32-14-30-20)35-19-5-7-23(18(3)11-19)40-26-12-25-31-15-34-38(25)16-33-26/h5-8,11-12,14-17,21-22H,9-10,13H2,1-4H3,(H,30,32,35)/t21-,22-/m0/s1
InChIKeyIAMGOGVQPSKQQH-VXKWHMMOSA-N
MW537.63 g/mol
LogP4.59
Rot. Bonds7

About 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

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 (PubChem CID 150514203) has the molecular formula C29H31N9O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID150514203
Molecular FormulaC29H31N9O2
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Name5-[(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
SMILESCc1cc(Nc2ncnc3ccc(OC(C)C)c(N4C[C@H]5[C@@H]4CCN5C)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C29H31N9O2/c1-17(2)39-24-8-6-20-27(28(24)37-13-22-21(37)9-10-36(22)4)29(32-14-30-20)35-19-5-7-23(18(3)11-19)40-26-12-25-31-15-34-38(25)16-33-26/h5-8,11-12,14-17,21-22H,9-10,13H2,1-4H3,(H,30,32,35)/t21-,22-/m0/s1
InChIKeyIAMGOGVQPSKQQH-VXKWHMMOSA-N
XLogP4.59
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-(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-(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-(3,3-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-(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-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-propan-2-yloxypyrido[3,4-d]pyrimidin-4-amine
CID 166739659
(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
5-fluoro-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-ol
CID 155188332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncnc3ccc(OC(C)C)c(N4C[C@H]5[C@@H]4CCN5C)c23)ccc1Oc1cc2ncnn2cn1.
What is the InChIKey of 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?
The InChIKey is IAMGOGVQPSKQQH-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H31N9O2/c1-17(2)39-24-8-6-20-27(28(24)37-13-22-21(37)9-10-36(22)4)29(32-14-30-20)35-19-5-7-23(18(3)11-19)40-26-12-25-31-15-34-38(25)16-33-26/h5-8,11-12,14-17,21-22H,9-10,13H2,1-4H3,(H,30,32,35)/t21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 537.63 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150514203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).