3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide

C17H24N10O — CID 146029519

IUPAC3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide
SMILESCNc1ncc(-c2nc(C(=O)N=C(N)N)c(N)nc2N2CCCCCC2)cn1
InChIInChI=1S/C17H24N10O/c1-21-17-22-8-10(9-23-17)11-14(27-6-4-2-3-5-7-27)25-13(18)12(24-11)15(28)26-16(19)20/h8-9H,2-7H2,1H3,(H2,18,25)(H,21,22,23)(H4,19,20,26,28)
InChIKeyZOCYPPGVKUWQHP-UHFFFAOYSA-N
MW384.45 g/mol
LogP0.35
Rot. Bonds4

About 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide

3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide (PubChem CID 146029519) has the molecular formula C17H24N10O and a molecular weight of 384.45 g/mol. Its IUPAC name is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide
PubChem CID146029519
Molecular FormulaC17H24N10O
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide
SMILESCNc1ncc(-c2nc(C(=O)N=C(N)N)c(N)nc2N2CCCCCC2)cn1
InChIInChI=1S/C17H24N10O/c1-21-17-22-8-10(9-23-17)11-14(27-6-4-2-3-5-7-27)25-13(18)12(24-11)15(28)26-16(19)20/h8-9H,2-7H2,1H3,(H2,18,25)(H,21,22,23)(H4,19,20,26,28)
InChIKeyZOCYPPGVKUWQHP-UHFFFAOYSA-N
XLogP0.35
TPSA174.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide (CID 146029519) is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide is CNc1ncc(-c2nc(C(=O)N=C(N)N)c(N)nc2N2CCCCCC2)cn1.
What is the InChIKey of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide?
The InChIKey is ZOCYPPGVKUWQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N10O/c1-21-17-22-8-10(9-23-17)11-14(27-6-4-2-3-5-7-27)25-13(18)12(24-11)15(28)26-16(19)20/h8-9H,2-7H2,1H3,(H2,18,25)(H,21,22,23)(H4,19,20,26,28).
What are the key properties of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide?
3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide has a molecular weight of 384.45 g/mol, XLogP of 0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(methylamino)pyrimidin-5-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146029519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).