4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile

C21H20FN9 — CID 138571696

IUPAC4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile
SMILESCCc1cc(C#N)cc(F)c1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIInChI=1S/C21H20FN9/c1-4-13-5-12(9-23)6-14(22)20(13)31(3)18-7-15(19-21(29-18)30(2)11-27-19)28-17-8-16(24)25-10-26-17/h5-8,10-11H,4H2,1-3H3,(H3,24,25,26,28,29)
InChIKeyKAXNQCVUSDXZQF-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.43
Rot. Bonds5

About 4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile

4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile (PubChem CID 138571696) has the molecular formula C21H20FN9 and a molecular weight of 417.45 g/mol. Its IUPAC name is 4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile
PubChem CID138571696
Molecular FormulaC21H20FN9
Molecular Weight417.45 g/mol
Exact Mass417.18
IUPAC Name4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile
SMILESCCc1cc(C#N)cc(F)c1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIInChI=1S/C21H20FN9/c1-4-13-5-12(9-23)6-14(22)20(13)31(3)18-7-15(19-21(29-18)30(2)11-27-19)28-17-8-16(24)25-10-26-17/h5-8,10-11H,4H2,1-3H3,(H3,24,25,26,28,29)
InChIKeyKAXNQCVUSDXZQF-UHFFFAOYSA-N
XLogP3.43
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile?
The IUPAC name of 4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile (CID 138571696) is 4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile.
What is the SMILES notation for 4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile?
The canonical SMILES for 4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile is CCc1cc(C#N)cc(F)c1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1.
What is the InChIKey of 4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile?
The InChIKey is KAXNQCVUSDXZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN9/c1-4-13-5-12(9-23)6-14(22)20(13)31(3)18-7-15(19-21(29-18)30(2)11-27-19)28-17-8-16(24)25-10-26-17/h5-8,10-11H,4H2,1-3H3,(H3,24,25,26,28,29).
What are the key properties of 4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile?
4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile has a molecular weight of 417.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(6-aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile is sourced from PubChem (CID 138571696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).