[(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol

C25H29N7O4 — CID 137363804

IUPAC[(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CC5(CC5)C[C@H]4CO)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C25H29N7O4/c1-34-19-9-16(10-20(35-2)22(19)36-3)30-12-21(26-15-30)27-24-28-23(18-5-4-8-32(18)29-24)31-14-25(6-7-25)11-17(31)13-33/h4-5,8-10,12,15,17,33H,6-7,11,13-14H2,1-3H3,(H,27,29)/t17-/m0/s1
InChIKeyWSLJSDXVCFQKSX-KRWDZBQOSA-N
MW491.55 g/mol
LogP3.04
Rot. Bonds8

About [(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol

[(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol (PubChem CID 137363804) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is [(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol.

Molecular Properties

Compound Name[(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol
PubChem CID137363804
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name[(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CC5(CC5)C[C@H]4CO)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C25H29N7O4/c1-34-19-9-16(10-20(35-2)22(19)36-3)30-12-21(26-15-30)27-24-28-23(18-5-4-8-32(18)29-24)31-14-25(6-7-25)11-17(31)13-33/h4-5,8-10,12,15,17,33H,6-7,11,13-14H2,1-3H3,(H,27,29)/t17-/m0/s1
InChIKeyWSLJSDXVCFQKSX-KRWDZBQOSA-N
XLogP3.04
TPSA111.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol 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 [(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol?
The IUPAC name of [(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol (CID 137363804) is [(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol.
What is the SMILES notation for [(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol?
The canonical SMILES for [(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CC5(CC5)C[C@H]4CO)c4cccn4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol?
The InChIKey is WSLJSDXVCFQKSX-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-34-19-9-16(10-20(35-2)22(19)36-3)30-12-21(26-15-30)27-24-28-23(18-5-4-8-32(18)29-24)31-14-25(6-7-25)11-17(31)13-33/h4-5,8-10,12,15,17,33H,6-7,11,13-14H2,1-3H3,(H,27,29)/t17-/m0/s1.
What are the key properties of [(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol?
[(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol has a molecular weight of 491.55 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-5-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-azaspiro[2.4]heptan-6-yl]methanol is sourced from PubChem (CID 137363804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).