1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea

C18H17N9O — CID 71699917

IUPAC1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea
SMILESC/C(=N\N(C)C(N)=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIInChI=1S/C18H17N9O/c1-11(24-26(2)18(19)28)15-9-21-16-17(22-15)27(25-23-16)10-12-5-6-14-13(8-12)4-3-7-20-14/h3-9H,10H2,1-2H3,(H2,19,28)/b24-11+
InChIKeyBODSPDYFDMSKOO-BHGWPJFGSA-N
MW375.40 g/mol
LogP1.55
Rot. Bonds4

About 1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea

1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea (PubChem CID 71699917) has the molecular formula C18H17N9O and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea.

Molecular Properties

Compound Name1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea
PubChem CID71699917
Molecular FormulaC18H17N9O
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea
SMILESC/C(=N\N(C)C(N)=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIInChI=1S/C18H17N9O/c1-11(24-26(2)18(19)28)15-9-21-16-17(22-15)27(25-23-16)10-12-5-6-14-13(8-12)4-3-7-20-14/h3-9H,10H2,1-2H3,(H2,19,28)/b24-11+
InChIKeyBODSPDYFDMSKOO-BHGWPJFGSA-N
XLogP1.55
TPSA128.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea?
The IUPAC name of 1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea (CID 71699917) is 1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea.
What is the SMILES notation for 1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea?
The canonical SMILES for 1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea is C/C(=N\N(C)C(N)=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.
What is the InChIKey of 1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea?
The InChIKey is BODSPDYFDMSKOO-BHGWPJFGSA-N. The full InChI is InChI=1S/C18H17N9O/c1-11(24-26(2)18(19)28)15-9-21-16-17(22-15)27(25-23-16)10-12-5-6-14-13(8-12)4-3-7-20-14/h3-9H,10H2,1-2H3,(H2,19,28)/b24-11+.
What are the key properties of 1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea?
1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea has a molecular weight of 375.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea is sourced from PubChem (CID 71699917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).