methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C24H30N10O2 — CID 118008639

IUPACmethyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cn2ncnc(Nc3cccc(-c4nnn(C(C)C)n4)c3)c2c1CN1CCC(N)CC1
InChIInChI=1S/C24H30N10O2/c1-15(2)34-30-22(29-31-34)16-5-4-6-18(11-16)28-23-21-19(12-32-9-7-17(25)8-10-32)20(24(35)36-3)13-33(21)27-14-26-23/h4-6,11,13-15,17H,7-10,12,25H2,1-3H3,(H,26,27,28)
InChIKeyLOEKOZBYNKEAQG-UHFFFAOYSA-N
MW490.57 g/mol
LogP2.42
Rot. Bonds7

About methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 118008639) has the molecular formula C24H30N10O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID118008639
Molecular FormulaC24H30N10O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Namemethyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cn2ncnc(Nc3cccc(-c4nnn(C(C)C)n4)c3)c2c1CN1CCC(N)CC1
InChIInChI=1S/C24H30N10O2/c1-15(2)34-30-22(29-31-34)16-5-4-6-18(11-16)28-23-21-19(12-32-9-7-17(25)8-10-32)20(24(35)36-3)13-33(21)27-14-26-23/h4-6,11,13-15,17H,7-10,12,25H2,1-3H3,(H,26,27,28)
InChIKeyLOEKOZBYNKEAQG-UHFFFAOYSA-N
XLogP2.42
TPSA141.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 118008639) is methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is COC(=O)c1cn2ncnc(Nc3cccc(-c4nnn(C(C)C)n4)c3)c2c1CN1CCC(N)CC1.
What is the InChIKey of methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is LOEKOZBYNKEAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N10O2/c1-15(2)34-30-22(29-31-34)16-5-4-6-18(11-16)28-23-21-19(12-32-9-7-17(25)8-10-32)20(24(35)36-3)13-33(21)27-14-26-23/h4-6,11,13-15,17H,7-10,12,25H2,1-3H3,(H,26,27,28).
What are the key properties of methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 118008639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).