7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C40H45BrN12 — CID 68657996

IUPAC7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCN1CCC(c2ccc(Nc3ncc4ccc(-c5ccn(C)n5)n4n3)cc2)CC1.CN1CCC(c2ccc(Nc3ncc4ccc(Br)n4n3)cc2)CC1
InChIInChI=1S/C22H25N7.C18H20BrN5/c1-27-12-9-17(10-13-27)16-3-5-18(6-4-16)24-22-23-15-19-7-8-21(29(19)26-22)20-11-14-28(2)25-20;1-23-10-8-14(9-11-23)13-2-4-15(5-3-13)21-18-20-12-16-6-7-17(19)24(16)22-18/h3-8,11,14-15,17H,9-10,12-13H2,1-2H3,(H,24,26);2-7,12,14H,8-11H2,1H3,(H,21,22)
InChIKeyIQZNOHUTRRYJTP-UHFFFAOYSA-N
MW773.79 g/mol
LogP7.73
Rot. Bonds7

About 7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 68657996) has the molecular formula C40H45BrN12 and a molecular weight of 773.79 g/mol. Its IUPAC name is 7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID68657996
Molecular FormulaC40H45BrN12
Molecular Weight773.79 g/mol
Exact Mass772.31
IUPAC Name7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCN1CCC(c2ccc(Nc3ncc4ccc(-c5ccn(C)n5)n4n3)cc2)CC1.CN1CCC(c2ccc(Nc3ncc4ccc(Br)n4n3)cc2)CC1
InChIInChI=1S/C22H25N7.C18H20BrN5/c1-27-12-9-17(10-13-27)16-3-5-18(6-4-16)24-22-23-15-19-7-8-21(29(19)26-22)20-11-14-28(2)25-20;1-23-10-8-14(9-11-23)13-2-4-15(5-3-13)21-18-20-12-16-6-7-17(19)24(16)22-18/h3-8,11,14-15,17H,9-10,12-13H2,1-2H3,(H,24,26);2-7,12,14H,8-11H2,1H3,(H,21,22)
InChIKeyIQZNOHUTRRYJTP-UHFFFAOYSA-N
XLogP7.73
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.79
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)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 7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 68657996) is 7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccn(C)n5)n4n3)cc2)CC1.CN1CCC(c2ccc(Nc3ncc4ccc(Br)n4n3)cc2)CC1.
What is the InChIKey of 7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is IQZNOHUTRRYJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7.C18H20BrN5/c1-27-12-9-17(10-13-27)16-3-5-18(6-4-16)24-22-23-15-19-7-8-21(29(19)26-22)20-11-14-28(2)25-20;1-23-10-8-14(9-11-23)13-2-4-15(5-3-13)21-18-20-12-16-6-7-17(19)24(16)22-18/h3-8,11,14-15,17H,9-10,12-13H2,1-2H3,(H,24,26);2-7,12,14H,8-11H2,1H3,(H,21,22).
What are the key properties of 7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 773.79 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 68657996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).