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

C23H28N10O2 — CID 134537850

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCC(C)n1nnc(-c2cccc(Nc3ncnn4cc(C(=O)O)c(CN5CCC(N)CC5)c34)c2)n1
InChIInChI=1S/C23H28N10O2/c1-14(2)33-29-21(28-30-33)15-4-3-5-17(10-15)27-22-20-18(11-31-8-6-16(24)7-9-31)19(23(34)35)12-32(20)26-13-25-22/h3-5,10,12-14,16H,6-9,11,24H2,1-2H3,(H,34,35)(H,25,26,27)
InChIKeyNBFFOYAXWOGUNS-UHFFFAOYSA-N
MW476.55 g/mol
LogP2.33
Rot. Bonds7

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

5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (PubChem CID 134537850) has the molecular formula C23H28N10O2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.

Molecular Properties

Compound Name5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
PubChem CID134537850
Molecular FormulaC23H28N10O2
Molecular Weight476.55 g/mol
Exact Mass476.24
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCC(C)n1nnc(-c2cccc(Nc3ncnn4cc(C(=O)O)c(CN5CCC(N)CC5)c34)c2)n1
InChIInChI=1S/C23H28N10O2/c1-14(2)33-29-21(28-30-33)15-4-3-5-17(10-15)27-22-20-18(11-31-8-6-16(24)7-9-31)19(23(34)35)12-32(20)26-13-25-22/h3-5,10,12-14,16H,6-9,11,24H2,1-2H3,(H,34,35)(H,25,26,27)
InChIKeyNBFFOYAXWOGUNS-UHFFFAOYSA-N
XLogP2.33
TPSA152.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 25024122
4-[5-[(3-Fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 44449833
1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylic acid
CID 57378954
2,4-Difluoro-5-[5-isopropyl-6-(3-methyl-[1,2,4]oxadiazol-5-yl)-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-N-methoxy-benzamide
CID 11419379
4-(1-benzyl-1H-indazol-5-ylamino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 16730263
4-[[1-(Phenylmethyl)-1h-indazol-5-yl]amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 23589545
Ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23589555
Ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23646542
4-Benzylamino-5-ethyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 44403081
methyl 5-propan-2-yl-4-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 44449644
methyl 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54767418
3-[(1-Methylpyrazolo[5,4-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid
CID 90225370

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (CID 134537850) is 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.
What is the SMILES notation for 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The canonical SMILES for 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is CC(C)n1nnc(-c2cccc(Nc3ncnn4cc(C(=O)O)c(CN5CCC(N)CC5)c34)c2)n1.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The InChIKey is NBFFOYAXWOGUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N10O2/c1-14(2)33-29-21(28-30-33)15-4-3-5-17(10-15)27-22-20-18(11-31-8-6-16(24)7-9-31)19(23(34)35)12-32(20)26-13-25-22/h3-5,10,12-14,16H,6-9,11,24H2,1-2H3,(H,34,35)(H,25,26,27).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is sourced from PubChem (CID 134537850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).