2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine

C22H19N7S — CID 6539975

IUPAC2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(=N/c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)NC#N)c1
InChIInChI=1S/C22H19N7S/c1-13-4-3-5-17(10-13)29-22(25-11-23)28-16-8-6-15(7-9-16)18-14(2)30-21-19(18)20(24)26-12-27-21/h3-10,12H,1-2H3,(H2,24,26,27)(H2,25,28,29)
InChIKeyAZFNWVJTDAVJCD-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.73
Rot. Bonds3

About 2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine

2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine (PubChem CID 6539975) has the molecular formula C22H19N7S and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine
PubChem CID6539975
Molecular FormulaC22H19N7S
Molecular Weight413.51 g/mol
Exact Mass413.14
IUPAC Name2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(=N/c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)NC#N)c1
InChIInChI=1S/C22H19N7S/c1-13-4-3-5-17(10-13)29-22(25-11-23)28-16-8-6-15(7-9-16)18-14(2)30-21-19(18)20(24)26-12-27-21/h3-10,12H,1-2H3,(H2,24,26,27)(H2,25,28,29)
InChIKeyAZFNWVJTDAVJCD-UHFFFAOYSA-N
XLogP4.73
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine?
The IUPAC name of 2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine (CID 6539975) is 2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine is Cc1cccc(N/C(=N/c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)NC#N)c1.
What is the InChIKey of 2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine?
The InChIKey is AZFNWVJTDAVJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7S/c1-13-4-3-5-17(10-13)29-22(25-11-23)28-16-8-6-15(7-9-16)18-14(2)30-21-19(18)20(24)26-12-27-21/h3-10,12H,1-2H3,(H2,24,26,27)(H2,25,28,29).
What are the key properties of 2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine?
2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine has a molecular weight of 413.51 g/mol, XLogP of 4.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-1-cyano-3-(3-methylphenyl)guanidine is sourced from PubChem (CID 6539975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).