N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine

C26H22Cl2F2N6O2 — CID 58075455

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine (PubChem CID 58075455) has the molecular formula C26H22Cl2F2N6O2 and a molecular weight of 559.40 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
• PubChem CID: 58075455
• Molecular Formula: C26H22Cl2F2N6O2
• Molecular Weight: 559.40 g/mol
• Exact Mass: 558.11
• IUPAC Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
• SMILES: COc1cc(Nc2nc3c(c(N4CC(F)(F)C4)n2)COCC3c2ccc(Cl)cc2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C26H22Cl2F2N6O2/c1-37-21-8-17(6-7-20(21)35-9-22(28)31-14-35)32-25-33-23-18(15-2-4-16(27)5-3-15)10-38-11-19(23)24(34-25)36-12-26(29,30)13-36/h2-9,14,18H,10-13H2,1H3,(H,32,33,34)
• InChIKey: GMYJLLRZQQSDPV-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.40
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?

The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine (CID 58075455) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4CC(F)(F)C4)n2)COCC3c2ccc(Cl)cc2)ccc1-n1cnc(Cl)c1.

What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?

The InChIKey is GMYJLLRZQQSDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F2N6O2/c1-37-21-8-17(6-7-20(21)35-9-22(28)31-14-35)32-25-33-23-18(15-2-4-16(27)5-3-15)10-38-11-19(23)24(34-25)36-12-26(29,30)13-36/h2-9,14,18H,10-13H2,1H3,(H,32,33,34).

What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine?

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine has a molecular weight of 559.40 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-chlorophenyl)-4-(3,3-difluoroazetidin-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58075455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).