[(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol

C24H27N7O4 — CID 137363107

IUPAC[(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4C[C@@H]5C[C@@H]5[C@H]4CO)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C24H27N7O4/c1-33-19-8-15(9-20(34-2)22(19)35-3)29-11-21(25-13-29)26-24-27-23(17-5-4-6-31(17)28-24)30-10-14-7-16(14)18(30)12-32/h4-6,8-9,11,13-14,16,18,32H,7,10,12H2,1-3H3,(H,26,28)/t14-,16-,18+/m0/s1
InChIKeyJRLFESVVMAOOAW-QILLFSRXSA-N
MW477.53 g/mol
LogP2.50
Rot. Bonds8

About [(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol

[(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 137363107) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is [(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol
PubChem CID137363107
Molecular FormulaC24H27N7O4
Molecular Weight477.53 g/mol
Exact Mass477.21
IUPAC Name[(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4C[C@@H]5C[C@@H]5[C@H]4CO)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C24H27N7O4/c1-33-19-8-15(9-20(34-2)22(19)35-3)29-11-21(25-13-29)26-24-27-23(17-5-4-6-31(17)28-24)30-10-14-7-16(14)18(30)12-32/h4-6,8-9,11,13-14,16,18,32H,7,10,12H2,1-3H3,(H,26,28)/t14-,16-,18+/m0/s1
InChIKeyJRLFESVVMAOOAW-QILLFSRXSA-N
XLogP2.50
TPSA111.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The IUPAC name of [(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol (CID 137363107) is [(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol.
What is the SMILES notation for [(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The canonical SMILES for [(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4C[C@@H]5C[C@@H]5[C@H]4CO)c4cccn4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The InChIKey is JRLFESVVMAOOAW-QILLFSRXSA-N. The full InChI is InChI=1S/C24H27N7O4/c1-33-19-8-15(9-20(34-2)22(19)35-3)29-11-21(25-13-29)26-24-27-23(17-5-4-6-31(17)28-24)30-10-14-7-16(14)18(30)12-32/h4-6,8-9,11,13-14,16,18,32H,7,10,12H2,1-3H3,(H,26,28)/t14-,16-,18+/m0/s1.
What are the key properties of [(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
[(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 477.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-3-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 137363107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).