methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate

C24H23N5O3 — CID 139561993

IUPACmethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc([C@@H](C)N)c2)nn2cccc12
InChIInChI=1S/C24H23N5O3/c1-15(25)16-8-5-9-18(13-16)23-27-22(20-11-6-12-29(20)28-23)24(31)26-19-10-4-3-7-17(19)14-21(30)32-2/h3-13,15H,14,25H2,1-2H3,(H,26,31)/t15-/m1/s1
InChIKeyONHNVQYWCYWJEW-OAHLLOKOSA-N
MW429.48 g/mol
LogP3.38
Rot. Bonds6

About methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate

methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (PubChem CID 139561993) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
PubChem CID139561993
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Namemethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc([C@@H](C)N)c2)nn2cccc12
InChIInChI=1S/C24H23N5O3/c1-15(25)16-8-5-9-18(13-16)23-27-22(20-11-6-12-29(20)28-23)24(31)26-19-10-4-3-7-17(19)14-21(30)32-2/h3-13,15H,14,25H2,1-2H3,(H,26,31)/t15-/m1/s1
InChIKeyONHNVQYWCYWJEW-OAHLLOKOSA-N
XLogP3.38
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (CID 139561993) is methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc([C@@H](C)N)c2)nn2cccc12.
What is the InChIKey of methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is ONHNVQYWCYWJEW-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-15(25)16-8-5-9-18(13-16)23-27-22(20-11-6-12-29(20)28-23)24(31)26-19-10-4-3-7-17(19)14-21(30)32-2/h3-13,15H,14,25H2,1-2H3,(H,26,31)/t15-/m1/s1.
What are the key properties of methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 429.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139561993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).