3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol

C22H28N10O — CID 118009188

IUPAC3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol
SMILESCC(C)n1nnc(-c2cc(O)cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2)n1
InChIInChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)16-9-18(11-19(33)10-16)26-22-20-15(3-8-31(20)25-13-24-22)12-30-6-4-17(23)5-7-30/h3,8-11,13-14,17,33H,4-7,12,23H2,1-2H3,(H,24,25,26)
InChIKeyCNACSDYVLFCDEW-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.34
Rot. Bonds6

About 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol

3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol (PubChem CID 118009188) has the molecular formula C22H28N10O and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol.

Molecular Properties

Compound Name3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol
PubChem CID118009188
Molecular FormulaC22H28N10O
Molecular Weight448.54 g/mol
Exact Mass448.24
IUPAC Name3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol
SMILESCC(C)n1nnc(-c2cc(O)cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2)n1
InChIInChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)16-9-18(11-19(33)10-16)26-22-20-15(3-8-31(20)25-13-24-22)12-30-6-4-17(23)5-7-30/h3,8-11,13-14,17,33H,4-7,12,23H2,1-2H3,(H,24,25,26)
InChIKeyCNACSDYVLFCDEW-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

Analyze 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol?
The IUPAC name of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol (CID 118009188) is 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol.
What is the SMILES notation for 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol?
The canonical SMILES for 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol is CC(C)n1nnc(-c2cc(O)cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2)n1.
What is the InChIKey of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol?
The InChIKey is CNACSDYVLFCDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)16-9-18(11-19(33)10-16)26-22-20-15(3-8-31(20)25-13-24-22)12-30-6-4-17(23)5-7-30/h3,8-11,13-14,17,33H,4-7,12,23H2,1-2H3,(H,24,25,26).
What are the key properties of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol?
3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(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 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yltetrazol-5-yl)phenol is sourced from PubChem (CID 118009188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).