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

C19H28N10O — CID 146033829

IUPAC3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide
SMILESCC(C)Nc1ncc(-c2nc(C(=O)N=C(N)N)c(N)nc2N2CCCCCC2)cn1
InChIInChI=1S/C19H28N10O/c1-11(2)25-19-23-9-12(10-24-19)13-16(29-7-5-3-4-6-8-29)27-15(20)14(26-13)17(30)28-18(21)22/h9-11H,3-8H2,1-2H3,(H2,20,27)(H,23,24,25)(H4,21,22,28,30)
InChIKeyRUYVNGGZVMNBKQ-UHFFFAOYSA-N
MW412.50 g/mol
LogP1.13
Rot. Bonds5

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

3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide (PubChem CID 146033829) has the molecular formula C19H28N10O and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide
PubChem CID146033829
Molecular FormulaC19H28N10O
Molecular Weight412.50 g/mol
Exact Mass412.24
IUPAC Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide
SMILESCC(C)Nc1ncc(-c2nc(C(=O)N=C(N)N)c(N)nc2N2CCCCCC2)cn1
InChIInChI=1S/C19H28N10O/c1-11(2)25-19-23-9-12(10-24-19)13-16(29-7-5-3-4-6-8-29)27-15(20)14(26-13)17(30)28-18(21)22/h9-11H,3-8H2,1-2H3,(H2,20,27)(H,23,24,25)(H4,21,22,28,30)
InChIKeyRUYVNGGZVMNBKQ-UHFFFAOYSA-N
XLogP1.13
TPSA174.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.13
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-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide (CID 146033829) is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide is CC(C)Nc1ncc(-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-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide?
The InChIKey is RUYVNGGZVMNBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N10O/c1-11(2)25-19-23-9-12(10-24-19)13-16(29-7-5-3-4-6-8-29)27-15(20)14(26-13)17(30)28-18(21)22/h9-11H,3-8H2,1-2H3,(H2,20,27)(H,23,24,25)(H4,21,22,28,30).
What are the key properties of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide?
3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 1.13, 5 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-(propan-2-ylamino)pyrimidin-5-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146033829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).