N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C29H27N5O2 — CID 90386097

IUPACN-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(C)OCC(c2cncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)c2)O1
InChIInChI=1S/C29H27N5O2/c1-29(2)35-19-25(36-29)22-15-23(18-30-17-22)27-32-28(31-16-20-9-5-3-6-10-20)26-24(13-14-34(26)33-27)21-11-7-4-8-12-21/h3-15,17-18,25H,16,19H2,1-2H3,(H,31,32,33)
InChIKeyFUIVNBYAASAWNU-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.89
Rot. Bonds6

About N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 90386097) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID90386097
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC NameN-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(C)OCC(c2cncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)c2)O1
InChIInChI=1S/C29H27N5O2/c1-29(2)35-19-25(36-29)22-15-23(18-30-17-22)27-32-28(31-16-20-9-5-3-6-10-20)26-24(13-14-34(26)33-27)21-11-7-4-8-12-21/h3-15,17-18,25H,16,19H2,1-2H3,(H,31,32,33)
InChIKeyFUIVNBYAASAWNU-UHFFFAOYSA-N
XLogP5.89
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 90386097) is N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is CC1(C)OCC(c2cncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)c2)O1.
What is the InChIKey of N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is FUIVNBYAASAWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-29(2)35-19-25(36-29)22-15-23(18-30-17-22)27-32-28(31-16-20-9-5-3-6-10-20)26-24(13-14-34(26)33-27)21-11-7-4-8-12-21/h3-15,17-18,25H,16,19H2,1-2H3,(H,31,32,33).
What are the key properties of N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 477.57 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 90386097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).