2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine

C54H52BClN12O2 — CID 158718231

IUPAC2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
SMILESCC1(C)OB(c2cncc(N)c2)OC1(C)C.Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C24H20N6.C19H15ClN4.C11H17BN2O2/c25-20-13-19(15-26-16-20)23-28-24(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)29-23)18-9-5-2-6-10-18;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h1-13,15-16H,14,25H2,(H,27,28,29);1-12H,13H2,(H,21,22,23);5-7H,13H2,1-4H3
InChIKeyIJOZUQWDEIZDGS-UHFFFAOYSA-N
MW947.36 g/mol
LogP10.28
Rot. Bonds10

About 2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine

2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine (PubChem CID 158718231) has the molecular formula C54H52BClN12O2 and a molecular weight of 947.36 g/mol. Its IUPAC name is 2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine.

Molecular Properties

Compound Name2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
PubChem CID158718231
Molecular FormulaC54H52BClN12O2
Molecular Weight947.36 g/mol
Exact Mass946.41
IUPAC Name2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
SMILESCC1(C)OB(c2cncc(N)c2)OC1(C)C.Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C24H20N6.C19H15ClN4.C11H17BN2O2/c25-20-13-19(15-26-16-20)23-28-24(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)29-23)18-9-5-2-6-10-18;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h1-13,15-16H,14,25H2,(H,27,28,29);1-12H,13H2,(H,21,22,23);5-7H,13H2,1-4H3
InChIKeyIJOZUQWDEIZDGS-UHFFFAOYSA-N
XLogP10.28
TPSA180.72 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.36
LogP ≤ 510.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine with MolForge

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Related Compounds

1-[(1-benzyltriazol-4-yl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 145966620
N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-6-[3-[(piperidin-4-ylamino)methyl]phenyl]imidazo[1,2-b]pyridazin-8-amine
CID 71525358
(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
CID 118032854
(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
CID 118032855
(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
CID 118032871
(2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine
CID 118032959
US10544143, Example 72
CID 138686243
US10544143, Example 541
CID 138686395
US10544143, Example 547
CID 138686571
US10544143, Example 67
CID 138686887
6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118711866
2-Methyl-1-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propan-2-ol
CID 118711894

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
The IUPAC name of 2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine (CID 158718231) is 2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine.
What is the SMILES notation for 2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
The canonical SMILES for 2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine is CC1(C)OB(c2cncc(N)c2)OC1(C)C.Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
The InChIKey is IJOZUQWDEIZDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6.C19H15ClN4.C11H17BN2O2/c25-20-13-19(15-26-16-20)23-28-24(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)29-23)18-9-5-2-6-10-18;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h1-13,15-16H,14,25H2,(H,27,28,29);1-12H,13H2,(H,21,22,23);5-7H,13H2,1-4H3.
What are the key properties of 2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine has a molecular weight of 947.36 g/mol, XLogP of 10.28, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-pyridinyl)-N-benzyl-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine is sourced from PubChem (CID 158718231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).