N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C21H16ClF2N7O5S — CID 170437523

About N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 170437523) has the molecular formula C21H16ClF2N7O5S and a molecular weight of 551.92 g/mol. Its IUPAC name is N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• PubChem CID: 170437523
• Molecular Formula: C21H16ClF2N7O5S
• Molecular Weight: 551.92 g/mol
• Exact Mass: 551.06
• IUPAC Name: N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2c(=O)c3cnc(N)nc3n(C3CC3)c2=O)c1F
• InChI: InChI=1S/C21H16ClF2N7O5S/c1-36-18-14(6-9(22)7-26-18)37(34,35)29-13-5-4-12(23)16(15(13)24)31-19(32)11-8-27-20(25)28-17(11)30(21(31)33)10-2-3-10/h4-8,10,29H,2-3H2,1H3,(H2,25,27,28)
• InChIKey: QNOISCUGTHLOOY-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 164.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.92
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The IUPAC name of N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 170437523) is N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2c(=O)c3cnc(N)nc3n(C3CC3)c2=O)c1F.

What is the InChIKey of N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The InChIKey is QNOISCUGTHLOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N7O5S/c1-36-18-14(6-9(22)7-26-18)37(34,35)29-13-5-4-12(23)16(15(13)24)31-19(32)11-8-27-20(25)28-17(11)30(21(31)33)10-2-3-10/h4-8,10,29H,2-3H2,1H3,(H2,25,27,28).

What are the key properties of N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 551.92 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(7-amino-1-cyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 170437523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).