4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine

C23H22FN11O — CID 66550066

IUPAC4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cncc(-c4nnnn4C)c3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C23H22FN11O/c1-26-16-5-11(24)4-13-17-20(28-19(13)16)29-23(30-22(17)35-8-14-15(9-35)18(14)25)36-12-3-10(6-27-7-12)21-31-32-33-34(21)2/h3-7,14-15,18,26H,8-9,25H2,1-2H3,(H,28,29,30)
InChIKeyPYBGYWWCNKSVKM-UHFFFAOYSA-N
MW487.50 g/mol
LogP2.06
Rot. Bonds5

About 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine

4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 66550066) has the molecular formula C23H22FN11O and a molecular weight of 487.50 g/mol. Its IUPAC name is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID66550066
Molecular FormulaC23H22FN11O
Molecular Weight487.50 g/mol
Exact Mass487.20
IUPAC Name4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cncc(-c4nnnn4C)c3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C23H22FN11O/c1-26-16-5-11(24)4-13-17-20(28-19(13)16)29-23(30-22(17)35-8-14-15(9-35)18(14)25)36-12-3-10(6-27-7-12)21-31-32-33-34(21)2/h3-7,14-15,18,26H,8-9,25H2,1-2H3,(H,28,29,30)
InChIKeyPYBGYWWCNKSVKM-UHFFFAOYSA-N
XLogP2.06
TPSA148.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine (CID 66550066) is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cncc(-c4nnnn4C)c3)nc(N3CC4C(N)C4C3)c12.
What is the InChIKey of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is PYBGYWWCNKSVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN11O/c1-26-16-5-11(24)4-13-17-20(28-19(13)16)29-23(30-22(17)35-8-14-15(9-35)18(14)25)36-12-3-10(6-27-7-12)21-31-32-33-34(21)2/h3-7,14-15,18,26H,8-9,25H2,1-2H3,(H,28,29,30).
What are the key properties of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine?
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 487.50 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[[5-(1-methyltetrazol-5-yl)-3-pyridinyl]oxy]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 66550066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).