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

C16H22N10O — CID 146029521

IUPAC3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Nc2ncccn2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C16H22N10O/c17-11-10(14(27)25-15(18)19)22-12(24-16-20-6-5-7-21-16)13(23-11)26-8-3-1-2-4-9-26/h5-7H,1-4,8-9H2,(H2,17,23)(H4,18,19,25,27)(H,20,21,22,24)
InChIKeyFFXUEPWQFNBYKJ-UHFFFAOYSA-N
MW370.42 g/mol
LogP0.39
Rot. Bonds4

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

3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide (PubChem CID 146029521) has the molecular formula C16H22N10O and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide
PubChem CID146029521
Molecular FormulaC16H22N10O
Molecular Weight370.42 g/mol
Exact Mass370.20
IUPAC Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Nc2ncccn2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C16H22N10O/c17-11-10(14(27)25-15(18)19)22-12(24-16-20-6-5-7-21-16)13(23-11)26-8-3-1-2-4-9-26/h5-7H,1-4,8-9H2,(H2,17,23)(H4,18,19,25,27)(H,20,21,22,24)
InChIKeyFFXUEPWQFNBYKJ-UHFFFAOYSA-N
XLogP0.39
TPSA174.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 50.39
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-(pyrimidin-2-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide (CID 146029521) is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(Nc2ncccn2)c(N2CCCCCC2)nc1N.
What is the InChIKey of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide?
The InChIKey is FFXUEPWQFNBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N10O/c17-11-10(14(27)25-15(18)19)22-12(24-16-20-6-5-7-21-16)13(23-11)26-8-3-1-2-4-9-26/h5-7H,1-4,8-9H2,(H2,17,23)(H4,18,19,25,27)(H,20,21,22,24).
What are the key properties of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide?
3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-(pyrimidin-2-ylamino)pyrazine-2-carboxamide has a molecular weight of 370.42 g/mol, XLogP of 0.39, 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-(pyrimidin-2-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 146029521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).