4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine

C18H20N6 — CID 174084936

IUPAC4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(C)N)c1nc2ccc3n[nH]c(C)c3c2c2c1CNCC2
InChIInChI=1S/C18H20N6/c1-9(20)12(7-19)18-13-8-21-6-5-11(13)17-14(22-18)3-4-15-16(17)10(2)23-24-15/h3-4,7,19,21H,5-6,8,20H2,1-2H3,(H,23,24)/b12-9?,19-7+
InChIKeyCGVMXPYUOPZISD-JJBVUIQOSA-N
MW320.40 g/mol
LogP2.40
Rot. Bonds2

About 4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine

4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine (PubChem CID 174084936) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine.

Molecular Properties

Compound Name4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine
PubChem CID174084936
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(C)N)c1nc2ccc3n[nH]c(C)c3c2c2c1CNCC2
InChIInChI=1S/C18H20N6/c1-9(20)12(7-19)18-13-8-21-6-5-11(13)17-14(22-18)3-4-15-16(17)10(2)23-24-15/h3-4,7,19,21H,5-6,8,20H2,1-2H3,(H,23,24)/b12-9?,19-7+
InChIKeyCGVMXPYUOPZISD-JJBVUIQOSA-N
XLogP2.40
TPSA103.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine?
The IUPAC name of 4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine (CID 174084936) is 4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine.
What is the SMILES notation for 4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine?
The canonical SMILES for 4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine is [H]/N=C/C(=C(C)N)c1nc2ccc3n[nH]c(C)c3c2c2c1CNCC2.
What is the InChIKey of 4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine?
The InChIKey is CGVMXPYUOPZISD-JJBVUIQOSA-N. The full InChI is InChI=1S/C18H20N6/c1-9(20)12(7-19)18-13-8-21-6-5-11(13)17-14(22-18)3-4-15-16(17)10(2)23-24-15/h3-4,7,19,21H,5-6,8,20H2,1-2H3,(H,23,24)/b12-9?,19-7+.
What are the key properties of 4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine?
4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine has a molecular weight of 320.40 g/mol, XLogP of 2.40, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine is sourced from PubChem (CID 174084936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).