[(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C20H20ClN7O — CID 142498013

IUPAC[(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(Cl)cc3)cn2)c2cccn2n1
InChIInChI=1S/C20H20ClN7O/c21-14-5-7-15(8-6-14)26-11-18(22-13-26)23-19-17-4-2-10-28(17)25-20(24-19)27-9-1-3-16(27)12-29/h2,4-8,10-11,13,16,29H,1,3,9,12H2,(H,23,24,25)/t16-/m0/s1
InChIKeyMKZBAQNHNPBQNN-INIZCTEOSA-N
MW409.88 g/mol
LogP3.27
Rot. Bonds5

About [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498013) has the molecular formula C20H20ClN7O and a molecular weight of 409.88 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142498013
Molecular FormulaC20H20ClN7O
Molecular Weight409.88 g/mol
Exact Mass409.14
IUPAC Name[(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(Cl)cc3)cn2)c2cccn2n1
InChIInChI=1S/C20H20ClN7O/c21-14-5-7-15(8-6-14)26-11-18(22-13-26)23-19-17-4-2-10-28(17)25-20(24-19)27-9-1-3-16(27)12-29/h2,4-8,10-11,13,16,29H,1,3,9,12H2,(H,23,24,25)/t16-/m0/s1
InChIKeyMKZBAQNHNPBQNN-INIZCTEOSA-N
XLogP3.27
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 142498013) is [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(Cl)cc3)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is MKZBAQNHNPBQNN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20ClN7O/c21-14-5-7-15(8-6-14)26-11-18(22-13-26)23-19-17-4-2-10-28(17)25-20(24-19)27-9-1-3-16(27)12-29/h2,4-8,10-11,13,16,29H,1,3,9,12H2,(H,23,24,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 409.88 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(4-chlorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).