(1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C29H32N8O2 — CID 67137717

IUPAC(1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OC2CCN(C)CC2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C29H32N8O2/c1-3-24-25(34-29(38)39-23-11-13-35(2)14-12-23)18-37-27(24)28(30-19-32-37)33-22-9-10-26-21(15-22)16-31-36(26)17-20-7-5-4-6-8-20/h4-10,15-16,18-19,23H,3,11-14,17H2,1-2H3,(H,34,38)(H,30,32,33)
InChIKeyGQUUCAKPICRTBQ-UHFFFAOYSA-N
MW524.63 g/mol
LogP5.08
Rot. Bonds7

About (1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

(1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 67137717) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
PubChem CID67137717
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC Name(1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OC2CCN(C)CC2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C29H32N8O2/c1-3-24-25(34-29(38)39-23-11-13-35(2)14-12-23)18-37-27(24)28(30-19-32-37)33-22-9-10-26-21(15-22)16-31-36(26)17-20-7-5-4-6-8-20/h4-10,15-16,18-19,23H,3,11-14,17H2,1-2H3,(H,34,38)(H,30,32,33)
InChIKeyGQUUCAKPICRTBQ-UHFFFAOYSA-N
XLogP5.08
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The IUPAC name of (1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 67137717) is (1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.
What is the SMILES notation for (1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The canonical SMILES for (1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is CCc1c(NC(=O)OC2CCN(C)CC2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12.
What is the InChIKey of (1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The InChIKey is GQUUCAKPICRTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-3-24-25(34-29(38)39-23-11-13-35(2)14-12-23)18-37-27(24)28(30-19-32-37)33-22-9-10-26-21(15-22)16-31-36(26)17-20-7-5-4-6-8-20/h4-10,15-16,18-19,23H,3,11-14,17H2,1-2H3,(H,34,38)(H,30,32,33).
What are the key properties of (1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
(1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 524.63 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 67137717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).