5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide

About 5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide (PubChem CID 139349036) has the molecular formula C25H28ClN7O4 and a molecular weight of 526.00 g/mol. Its IUPAC name is 5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name	5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide
PubChem CID	139349036
Molecular Formula	C25H28ClN7O4
Molecular Weight	526.00 g/mol
Exact Mass	525.19
IUPAC Name	5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide
SMILES	COc1ncc(-c2cc(CNCCO)c3c(N)ncnn23)cc1C(=O)NCCC(O)c1ccc(Cl)cc1
InChI	InChI=1S/C25H28ClN7O4/c1-37-25-19(24(36)29-7-6-21(35)15-2-4-18(26)5-3-15)10-16(13-30-25)20-11-17(12-28-8-9-34)22-23(27)31-14-32-33(20)22/h2-5,10-11,13-14,21,28,34-35H,6-9,12H2,1H3,(H,29,36)(H2,27,31,32)
InChIKey	KUQKOFFFOCEMPL-UHFFFAOYSA-N
XLogP	1.97
TPSA	159.92 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide (CID 139349036) is 5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(CNCCO)c3c(N)ncnn23)cc1C(=O)NCCC(O)c1ccc(Cl)cc1.

What is the InChIKey of 5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide?

The InChIKey is KUQKOFFFOCEMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O4/c1-37-25-19(24(36)29-7-6-21(35)15-2-4-18(26)5-3-15)10-16(13-30-25)20-11-17(12-28-8-9-34)22-23(27)31-14-32-33(20)22/h2-5,10-11,13-14,21,28,34-35H,6-9,12H2,1H3,(H,29,36)(H2,27,31,32).

What are the key properties of 5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide?

5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 526.00 g/mol, XLogP of 1.97, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 139349036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).