N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide

C25H28N8O2 — CID 135262214

IUPACN-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
SMILESCc1cccc(-c2nc(Nc3ccncc3C(=O)NCC3(O)CCN(C)CC3)c3cccn3n2)n1
InChIInChI=1S/C25H28N8O2/c1-17-5-3-6-20(28-17)22-30-23(21-7-4-12-33(21)31-22)29-19-8-11-26-15-18(19)24(34)27-16-25(35)9-13-32(2)14-10-25/h3-8,11-12,15,35H,9-10,13-14,16H2,1-2H3,(H,27,34)(H,26,29,30,31)
InChIKeyKLPUMJUIPJTFRP-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.42
Rot. Bonds6

About N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide

N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 135262214) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
PubChem CID135262214
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC NameN-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide
SMILESCc1cccc(-c2nc(Nc3ccncc3C(=O)NCC3(O)CCN(C)CC3)c3cccn3n2)n1
InChIInChI=1S/C25H28N8O2/c1-17-5-3-6-20(28-17)22-30-23(21-7-4-12-33(21)31-22)29-19-8-11-26-15-18(19)24(34)27-16-25(35)9-13-32(2)14-10-25/h3-8,11-12,15,35H,9-10,13-14,16H2,1-2H3,(H,27,34)(H,26,29,30,31)
InChIKeyKLPUMJUIPJTFRP-UHFFFAOYSA-N
XLogP2.42
TPSA120.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide (CID 135262214) is N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide is Cc1cccc(-c2nc(Nc3ccncc3C(=O)NCC3(O)CCN(C)CC3)c3cccn3n2)n1.
What is the InChIKey of N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is KLPUMJUIPJTFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-17-5-3-6-20(28-17)22-30-23(21-7-4-12-33(21)31-22)29-19-8-11-26-15-18(19)24(34)27-16-25(35)9-13-32(2)14-10-25/h3-8,11-12,15,35H,9-10,13-14,16H2,1-2H3,(H,27,34)(H,26,29,30,31).
What are the key properties of N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide?
N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-[[2-(6-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 135262214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).