8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C28H30F2N6O — CID 143302407

About 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 143302407) has the molecular formula C28H30F2N6O and a molecular weight of 504.59 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• PubChem CID: 143302407
• Molecular Formula: C28H30F2N6O
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• SMILES: C=C(NC(C)C)c1ccc(C)c(-c2nc(N3CCCC3)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
• InChI: InChI=1S/C28H30F2N6O/c1-16(2)32-18(4)19-11-10-17(3)20(14-19)24-21-15-31-28(37)36(25-22(29)8-7-9-23(25)30)26(21)34-27(33-24)35-12-5-6-13-35/h7-11,14,16,32H,4-6,12-13,15H2,1-3H3,(H,31,37)
• InChIKey: WIIXEPRABGICOK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The IUPAC name of 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 143302407) is 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The canonical SMILES for 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is C=C(NC(C)C)c1ccc(C)c(-c2nc(N3CCCC3)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.

What is the InChIKey of 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The InChIKey is WIIXEPRABGICOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O/c1-16(2)32-18(4)19-11-10-17(3)20(14-19)24-21-15-31-28(37)36(25-22(29)8-7-9-23(25)30)26(21)34-27(33-24)35-12-5-6-13-35/h7-11,14,16,32H,4-6,12-13,15H2,1-3H3,(H,31,37).

What are the key properties of 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 504.59 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 143302407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).