N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C25H26F2N8O3S — CID 86274867

About N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 86274867) has the molecular formula C25H26F2N8O3S and a molecular weight of 556.60 g/mol. Its IUPAC name is N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• PubChem CID: 86274867
• Molecular Formula: C25H26F2N8O3S
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.18
• IUPAC Name: N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• SMILES: C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2ccc(-c3cccc(NS(=O)(=O)CCCF)c3F)nc12
• InChI: InChI=1S/C25H26F2N8O3S/c1-15-14-38-10-9-35(15)24-22-20(32-23(33-24)16-12-29-25(28)30-13-16)7-6-18(31-22)17-4-2-5-19(21(17)27)34-39(36,37)11-3-8-26/h2,4-7,12-13,15,34H,3,8-11,14H2,1H3,(H2,28,29,30)/t15-/m1/s1
• InChIKey: HVSPLUAKXSNPDJ-OAHLLOKOSA-N
• XLogP: 3.20
• TPSA: 149.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 86274867) is N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The canonical SMILES for N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2ccc(-c3cccc(NS(=O)(=O)CCCF)c3F)nc12.

What is the InChIKey of N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The InChIKey is HVSPLUAKXSNPDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F2N8O3S/c1-15-14-38-10-9-35(15)24-22-20(32-23(33-24)16-12-29-25(28)30-13-16)7-6-18(31-22)17-4-2-5-19(21(17)27)34-39(36,37)11-3-8-26/h2,4-7,12-13,15,34H,3,8-11,14H2,1H3,(H2,28,29,30)/t15-/m1/s1.

What are the key properties of N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 556.60 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-aminopyrimidin-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 86274867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).