N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C26H29N5O2 — CID 56945612

IUPACN-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C26H29N5O2/c1-30-14-12-18(13-15-30)19-8-10-22(25(16-19)33-3)28-26-27-17-20-9-11-23(31(20)29-26)21-6-4-5-7-24(21)32-2/h4-11,16-18H,12-15H2,1-3H3,(H,28,29)
InChIKeyTZQJLQWNUAZYJQ-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.97
Rot. Bonds6

About N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 56945612) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID56945612
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC NameN-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C26H29N5O2/c1-30-14-12-18(13-15-30)19-8-10-22(25(16-19)33-3)28-26-27-17-20-9-11-23(31(20)29-26)21-6-4-5-7-24(21)32-2/h4-11,16-18H,12-15H2,1-3H3,(H,28,29)
InChIKeyTZQJLQWNUAZYJQ-UHFFFAOYSA-N
XLogP4.97
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 56945612) is N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is TZQJLQWNUAZYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-30-14-12-18(13-15-30)19-8-10-22(25(16-19)33-3)28-26-27-17-20-9-11-23(31(20)29-26)21-6-4-5-7-24(21)32-2/h4-11,16-18H,12-15H2,1-3H3,(H,28,29).
What are the key properties of N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 443.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 56945612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).