N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C21H18ClF2N7O4S — CID 170437807

About N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 170437807) has the molecular formula C21H18ClF2N7O4S and a molecular weight of 537.94 g/mol. Its IUPAC name is N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• PubChem CID: 170437807
• Molecular Formula: C21H18ClF2N7O4S
• Molecular Weight: 537.94 g/mol
• Exact Mass: 537.08
• IUPAC Name: N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(N2CN(C3CC3)c3nc(N)ncc3C2=O)c1F
• InChI: InChI=1S/C21H18ClF2N7O4S/c1-35-19-15(6-10(22)7-26-19)36(33,34)29-14-5-4-13(23)17(16(14)24)31-9-30(11-2-3-11)18-12(20(31)32)8-27-21(25)28-18/h4-8,11,29H,2-3,9H2,1H3,(H2,25,27,28)
• InChIKey: KVNVLDATXYOWCU-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 143.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.94
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The IUPAC name of N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 170437807) is N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(N2CN(C3CC3)c3nc(N)ncc3C2=O)c1F.

What is the InChIKey of N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The InChIKey is KVNVLDATXYOWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N7O4S/c1-35-19-15(6-10(22)7-26-19)36(33,34)29-14-5-4-13(23)17(16(14)24)31-9-30(11-2-3-11)18-12(20(31)32)8-27-21(25)28-18/h4-8,11,29H,2-3,9H2,1H3,(H2,25,27,28).

What are the key properties of N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 537.94 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-amino-8-cyclopropyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 170437807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).