1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one

C31H38Br2N10O — CID 162434500

IUPAC1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one
SMILESNc1ncnn2c(C3CCN(C(C(=O)C(C4CC4)N4CCC(c5cc(Br)c6c(N)ncnn56)CC4)C4CC4)CC3)cc(Br)c12
InChIInChI=1S/C31H38Br2N10O/c32-21-13-23(42-27(21)30(34)36-15-38-42)17-5-9-40(10-6-17)25(19-1-2-19)29(44)26(20-3-4-20)41-11-7-18(8-12-41)24-14-22(33)28-31(35)37-16-39-43(24)28/h13-20,25-26H,1-12H2,(H2,34,36,38)(H2,35,37,39)
InChIKeyWZKPSZHGHZZHOC-UHFFFAOYSA-N
MW726.52 g/mol
LogP4.65
Rot. Bonds8

About 1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one

1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one (PubChem CID 162434500) has the molecular formula C31H38Br2N10O and a molecular weight of 726.52 g/mol. Its IUPAC name is 1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one.

Molecular Properties

Compound Name1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one
PubChem CID162434500
Molecular FormulaC31H38Br2N10O
Molecular Weight726.52 g/mol
Exact Mass724.16
IUPAC Name1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one
SMILESNc1ncnn2c(C3CCN(C(C(=O)C(C4CC4)N4CCC(c5cc(Br)c6c(N)ncnn56)CC4)C4CC4)CC3)cc(Br)c12
InChIInChI=1S/C31H38Br2N10O/c32-21-13-23(42-27(21)30(34)36-15-38-42)17-5-9-40(10-6-17)25(19-1-2-19)29(44)26(20-3-4-20)41-11-7-18(8-12-41)24-14-22(33)28-31(35)37-16-39-43(24)28/h13-20,25-26H,1-12H2,(H2,34,36,38)(H2,35,37,39)
InChIKeyWZKPSZHGHZZHOC-UHFFFAOYSA-N
XLogP4.65
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one with MolForge

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Related Compounds

4-(4-Amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine
CID 158271809
[4-(4-Amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone
CID 162434504

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one?
The IUPAC name of 1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one (CID 162434500) is 1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one.
What is the SMILES notation for 1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one?
The canonical SMILES for 1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one is Nc1ncnn2c(C3CCN(C(C(=O)C(C4CC4)N4CCC(c5cc(Br)c6c(N)ncnn56)CC4)C4CC4)CC3)cc(Br)c12.
What is the InChIKey of 1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one?
The InChIKey is WZKPSZHGHZZHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Br2N10O/c32-21-13-23(42-27(21)30(34)36-15-38-42)17-5-9-40(10-6-17)25(19-1-2-19)29(44)26(20-3-4-20)41-11-7-18(8-12-41)24-14-22(33)28-31(35)37-16-39-43(24)28/h13-20,25-26H,1-12H2,(H2,34,36,38)(H2,35,37,39).
What are the key properties of 1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one?
1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one has a molecular weight of 726.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one is sourced from PubChem (CID 162434500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).