5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine

C25H24F2N6 — CID 138659316

IUPAC5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1cccc(F)c1)c1c(N)ncnc1NCC1=Cc2cccc(F)c2C(=C)N1C(C)C
InChIInChI=1S/C25H24F2N6/c1-14(2)33-15(3)21-16(6-5-9-20(21)27)11-19(33)12-30-25-22(24(29)31-13-32-25)23(28)17-7-4-8-18(26)10-17/h4-11,13-14,28H,3,12H2,1-2H3,(H3,29,30,31,32)/b28-23+
InChIKeyPPKJEPADOJPMFD-WEMUOSSPSA-N
MW446.51 g/mol
LogP4.90
Rot. Bonds6

About 5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine

5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 138659316) has the molecular formula C25H24F2N6 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine
PubChem CID138659316
Molecular FormulaC25H24F2N6
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1cccc(F)c1)c1c(N)ncnc1NCC1=Cc2cccc(F)c2C(=C)N1C(C)C
InChIInChI=1S/C25H24F2N6/c1-14(2)33-15(3)21-16(6-5-9-20(21)27)11-19(33)12-30-25-22(24(29)31-13-32-25)23(28)17-7-4-8-18(26)10-17/h4-11,13-14,28H,3,12H2,1-2H3,(H3,29,30,31,32)/b28-23+
InChIKeyPPKJEPADOJPMFD-WEMUOSSPSA-N
XLogP4.90
TPSA90.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine (CID 138659316) is 5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine is [H]/N=C(\c1cccc(F)c1)c1c(N)ncnc1NCC1=Cc2cccc(F)c2C(=C)N1C(C)C.
What is the InChIKey of 5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is PPKJEPADOJPMFD-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H24F2N6/c1-14(2)33-15(3)21-16(6-5-9-20(21)27)11-19(33)12-30-25-22(24(29)31-13-32-25)23(28)17-7-4-8-18(26)10-17/h4-11,13-14,28H,3,12H2,1-2H3,(H3,29,30,31,32)/b28-23+.
What are the key properties of 5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine?
5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 446.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 138659316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).