[6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide

C29H30N9O- — CID 163964494

IUPAC[6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide
SMILES[NH-]c1c2ccc(-c3cc(C4CCN(C(=O)C5(N)CC5)CC4)n4ncnc(N)c34)cc2nn1Cc1ccccc1
InChIInChI=1S/C29H30N9O/c30-26-25-22(20-6-7-21-23(14-20)35-37(27(21)31)16-18-4-2-1-3-5-18)15-24(38(25)34-17-33-26)19-8-12-36(13-9-19)28(39)29(32)10-11-29/h1-7,14-15,17,19H,8-13,16,32H2,(H3-,30,31,33,34,35)/q-1
InChIKeySKLQNATUHZGSIO-UHFFFAOYSA-N
MW520.62 g/mol
LogP4.26
Rot. Bonds5

About [6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide

[6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide (PubChem CID 163964494) has the molecular formula C29H30N9O- and a molecular weight of 520.62 g/mol. Its IUPAC name is [6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide.

Molecular Properties

Compound Name[6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide
PubChem CID163964494
Molecular FormulaC29H30N9O-
Molecular Weight520.62 g/mol
Exact Mass520.26
IUPAC Name[6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide
SMILES[NH-]c1c2ccc(-c3cc(C4CCN(C(=O)C5(N)CC5)CC4)n4ncnc(N)c34)cc2nn1Cc1ccccc1
InChIInChI=1S/C29H30N9O/c30-26-25-22(20-6-7-21-23(14-20)35-37(27(21)31)16-18-4-2-1-3-5-18)15-24(38(25)34-17-33-26)19-8-12-36(13-9-19)28(39)29(32)10-11-29/h1-7,14-15,17,19H,8-13,16,32H2,(H3-,30,31,33,34,35)/q-1
InChIKeySKLQNATUHZGSIO-UHFFFAOYSA-N
XLogP4.26
TPSA144.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide?
The IUPAC name of [6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide (CID 163964494) is [6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide.
What is the SMILES notation for [6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide?
The canonical SMILES for [6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide is [NH-]c1c2ccc(-c3cc(C4CCN(C(=O)C5(N)CC5)CC4)n4ncnc(N)c34)cc2nn1Cc1ccccc1.
What is the InChIKey of [6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide?
The InChIKey is SKLQNATUHZGSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N9O/c30-26-25-22(20-6-7-21-23(14-20)35-37(27(21)31)16-18-4-2-1-3-5-18)15-24(38(25)34-17-33-26)19-8-12-36(13-9-19)28(39)29(32)10-11-29/h1-7,14-15,17,19H,8-13,16,32H2,(H3-,30,31,33,34,35)/q-1.
What are the key properties of [6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide?
[6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide has a molecular weight of 520.62 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide is sourced from PubChem (CID 163964494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).