2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine

C24H21ClF2N6O2 — CID 58075260

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (PubChem CID 58075260) has the molecular formula C24H21ClF2N6O2 and a molecular weight of 498.92 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
• PubChem CID: 58075260
• Molecular Formula: C24H21ClF2N6O2
• Molecular Weight: 498.92 g/mol
• Exact Mass: 498.14
• IUPAC Name: 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
• SMILES: CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1COCC2c1ccc(F)c(F)c1
• InChI: InChI=1S/C24H21ClF2N6O2/c1-28-23-16-11-35-10-15(13-3-5-17(26)18(27)7-13)22(16)31-24(32-23)30-14-4-6-19(20(8-14)34-2)33-9-21(25)29-12-33/h3-9,12,15H,10-11H2,1-2H3,(H2,28,30,31,32)
• InChIKey: DYWPFLNRGSELBQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 86.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.92
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (CID 58075260) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1COCC2c1ccc(F)c(F)c1.

What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?

The InChIKey is DYWPFLNRGSELBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N6O2/c1-28-23-16-11-35-10-15(13-3-5-17(26)18(27)7-13)22(16)31-24(32-23)30-14-4-6-19(20(8-14)34-2)33-9-21(25)29-12-33/h3-9,12,15H,10-11H2,1-2H3,(H2,28,30,31,32).

What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 498.92 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(3,4-difluorophenyl)-4-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).