2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine

C29H38N8O — CID 66712738

IUPAC2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1C1(N)N=Cc2ccc(-c3cccnc3)n2N1
InChIInChI=1S/C29H38N8O/c1-3-38-28-19-24(35-13-10-23(11-14-35)36-17-15-34(2)16-18-36)6-8-26(28)29(30)32-21-25-7-9-27(37(25)33-29)22-5-4-12-31-20-22/h4-9,12,19-21,23,33H,3,10-11,13-18,30H2,1-2H3
InChIKeyUMJGUXJJIWOCBI-UHFFFAOYSA-N
MW514.68 g/mol
LogP2.91
Rot. Bonds6

About 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine

2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 66712738) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID66712738
Molecular FormulaC29H38N8O
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC Name2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1C1(N)N=Cc2ccc(-c3cccnc3)n2N1
InChIInChI=1S/C29H38N8O/c1-3-38-28-19-24(35-13-10-23(11-14-35)36-17-15-34(2)16-18-36)6-8-26(28)29(30)32-21-25-7-9-27(37(25)33-29)22-5-4-12-31-20-22/h4-9,12,19-21,23,33H,3,10-11,13-18,30H2,1-2H3
InChIKeyUMJGUXJJIWOCBI-UHFFFAOYSA-N
XLogP2.91
TPSA87.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 66712738) is 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine is CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1C1(N)N=Cc2ccc(-c3cccnc3)n2N1.
What is the InChIKey of 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is UMJGUXJJIWOCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O/c1-3-38-28-19-24(35-13-10-23(11-14-35)36-17-15-34(2)16-18-36)6-8-26(28)29(30)32-21-25-7-9-27(37(25)33-29)22-5-4-12-31-20-22/h4-9,12,19-21,23,33H,3,10-11,13-18,30H2,1-2H3.
What are the key properties of 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine?
2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 514.68 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-pyridin-3-yl-1H-pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 66712738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).