4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine

C24H24F2N8 — CID 58075577

IUPAC4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CNCC2c1ccc(F)cc1
InChIInChI=1S/C24H24F2N8/c1-3-28-23-19-12-27-11-18(15-4-6-16(25)7-5-15)22(19)31-24(32-23)30-17-8-9-21(20(26)10-17)34-13-29-14(2)33-34/h4-10,13,18,27H,3,11-12H2,1-2H3,(H2,28,30,31,32)
InChIKeyKSXIHGLBIBGNQN-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.05
Rot. Bonds6

About 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine

4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 58075577) has the molecular formula C24H24F2N8 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID58075577
Molecular FormulaC24H24F2N8
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CNCC2c1ccc(F)cc1
InChIInChI=1S/C24H24F2N8/c1-3-28-23-19-12-27-11-18(15-4-6-16(25)7-5-15)22(19)31-24(32-23)30-17-8-9-21(20(26)10-17)34-13-29-14(2)33-34/h4-10,13,18,27H,3,11-12H2,1-2H3,(H2,28,30,31,32)
InChIKeyKSXIHGLBIBGNQN-UHFFFAOYSA-N
XLogP4.05
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine (CID 58075577) is 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CNCC2c1ccc(F)cc1.
What is the InChIKey of 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is KSXIHGLBIBGNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N8/c1-3-28-23-19-12-27-11-18(15-4-6-16(25)7-5-15)22(19)31-24(32-23)30-17-8-9-21(20(26)10-17)34-13-29-14(2)33-34/h4-10,13,18,27H,3,11-12H2,1-2H3,(H2,28,30,31,32).
What are the key properties of 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 462.51 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).