2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine

C36H29Cl3N10 — CID 159965413

IUPAC2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine
SMILESClc1nc(Cl)c2c(-c3ccccc3)ccn2n1.Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)ccn2n1.NCc1ccccn1
InChIInChI=1S/C18H14ClN5.C12H7Cl2N3.C6H8N2/c19-18-22-17(21-12-14-8-4-5-10-20-14)16-15(9-11-24(16)23-18)13-6-2-1-3-7-13;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)16-12(14)15-11;7-5-6-3-1-2-4-8-6/h1-11H,12H2,(H,21,22,23);1-7H;1-4H,5,7H2
InChIKeyODWFTRNXHIRHOH-UHFFFAOYSA-N
MW708.06 g/mol
LogP8.30
Rot. Bonds6

About 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine

2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine (PubChem CID 159965413) has the molecular formula C36H29Cl3N10 and a molecular weight of 708.06 g/mol. Its IUPAC name is 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine.

Molecular Properties

Compound Name2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine
PubChem CID159965413
Molecular FormulaC36H29Cl3N10
Molecular Weight708.06 g/mol
Exact Mass706.16
IUPAC Name2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine
SMILESClc1nc(Cl)c2c(-c3ccccc3)ccn2n1.Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)ccn2n1.NCc1ccccn1
InChIInChI=1S/C18H14ClN5.C12H7Cl2N3.C6H8N2/c19-18-22-17(21-12-14-8-4-5-10-20-14)16-15(9-11-24(16)23-18)13-6-2-1-3-7-13;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)16-12(14)15-11;7-5-6-3-1-2-4-8-6/h1-11H,12H2,(H,21,22,23);1-7H;1-4H,5,7H2
InChIKeyODWFTRNXHIRHOH-UHFFFAOYSA-N
XLogP8.30
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.06
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine?
The IUPAC name of 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine (CID 159965413) is 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine.
What is the SMILES notation for 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine?
The canonical SMILES for 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine is Clc1nc(Cl)c2c(-c3ccccc3)ccn2n1.Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)ccn2n1.NCc1ccccn1.
What is the InChIKey of 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine?
The InChIKey is ODWFTRNXHIRHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5.C12H7Cl2N3.C6H8N2/c19-18-22-17(21-12-14-8-4-5-10-20-14)16-15(9-11-24(16)23-18)13-6-2-1-3-7-13;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)16-12(14)15-11;7-5-6-3-1-2-4-8-6/h1-11H,12H2,(H,21,22,23);1-7H;1-4H,5,7H2.
What are the key properties of 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine?
2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine has a molecular weight of 708.06 g/mol, XLogP of 8.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloro-5-phenylpyrrolo[2,1-f][1,2,4]triazine;pyridin-2-ylmethanamine is sourced from PubChem (CID 159965413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).