2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol

C22H28N10O — CID 136950947

IUPAC2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol
SMILESCC(C)n1nnc(-c2ccc(O)c(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2)n1
InChIInChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)15-3-4-19(33)18(11-15)26-22-20-16(5-10-31(20)25-13-24-22)12-30-8-6-17(23)7-9-30/h3-5,10-11,13-14,17,33H,6-9,12,23H2,1-2H3,(H,24,25,26)
InChIKeyDMFNWDFEYOAKCU-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.34
Rot. Bonds6

About 2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol

2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol (PubChem CID 136950947) has the molecular formula C22H28N10O and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol.

Molecular Properties

Compound Name2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol
PubChem CID136950947
Molecular FormulaC22H28N10O
Molecular Weight448.54 g/mol
Exact Mass448.24
IUPAC Name2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol
SMILESCC(C)n1nnc(-c2ccc(O)c(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2)n1
InChIInChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)15-3-4-19(33)18(11-15)26-22-20-16(5-10-31(20)25-13-24-22)12-30-8-6-17(23)7-9-30/h3-5,10-11,13-14,17,33H,6-9,12,23H2,1-2H3,(H,24,25,26)
InChIKeyDMFNWDFEYOAKCU-UHFFFAOYSA-N
XLogP2.34
TPSA135.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
4-(7-Amino-3-(3-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenol
CID 11574885
2-methoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766778
1-(2-Hydroxy-5-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 135505693
4-[6-[(4-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenol
CID 135961524
4-[2-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)ethyl]phenol
CID 118708233
4-[3-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)propyl]phenol
CID 118708240
2-[7-Amino-5-(3-phenylpropyl)pyrazolo[4,3-d]pyrimidin-2-yl]phenol
CID 127047803
2-(7-Amino-5-benzylpyrazolo[4,3-d]pyrimidin-2-yl)phenol
CID 127047805
4-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)phenol
CID 136029178
4-[6-(1-Methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-3-yl]phenol
CID 137001359
4-[6-(1-Benzylpyrazol-4-yl)imidazo[1,2-a]pyrazin-3-yl]phenol
CID 137120103

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol?
The IUPAC name of 2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol (CID 136950947) is 2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol.
What is the SMILES notation for 2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol?
The canonical SMILES for 2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol is CC(C)n1nnc(-c2ccc(O)c(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2)n1.
What is the InChIKey of 2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol?
The InChIKey is DMFNWDFEYOAKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)15-3-4-19(33)18(11-15)26-22-20-16(5-10-31(20)25-13-24-22)12-30-8-6-17(23)7-9-30/h3-5,10-11,13-14,17,33H,6-9,12,23H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol?
2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol has a molecular weight of 448.54 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol is sourced from PubChem (CID 136950947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).