[2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone

C24H27F5N4O4 — CID 155686727

About [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone

[2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone (PubChem CID 155686727) has the molecular formula C24H27F5N4O4 and a molecular weight of 530.49 g/mol. Its IUPAC name is [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
• PubChem CID: 155686727
• Molecular Formula: C24H27F5N4O4
• Molecular Weight: 530.49 g/mol
• Exact Mass: 530.20
• IUPAC Name: [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
• SMILES: COC1(C(=O)N2Cc3nc(C(F)(F)CO)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCOCC1
• InChI: InChI=1S/C24H27F5N4O4/c1-13(14-4-3-5-15(18(14)25)19(26)27)30-20-16-10-33(22(35)23(36-2)6-8-37-9-7-23)11-17(16)31-21(32-20)24(28,29)12-34/h3-5,13,19,34H,6-12H2,1-2H3,(H,30,31,32)/t13-/m1/s1
• InChIKey: JWQKRCRKMSYIOF-CYBMUJFWSA-N
• XLogP: 3.85
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?

The IUPAC name of [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone (CID 155686727) is [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone.

What is the SMILES notation for [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?

The canonical SMILES for [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone is COC1(C(=O)N2Cc3nc(C(F)(F)CO)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCOCC1.

What is the InChIKey of [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?

The InChIKey is JWQKRCRKMSYIOF-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H27F5N4O4/c1-13(14-4-3-5-15(18(14)25)19(26)27)30-20-16-10-33(22(35)23(36-2)6-8-37-9-7-23)11-17(16)31-21(32-20)24(28,29)12-34/h3-5,13,19,34H,6-12H2,1-2H3,(H,30,31,32)/t13-/m1/s1.

What are the key properties of [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?

[2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone has a molecular weight of 530.49 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,1-difluoro-2-hydroxyethyl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone is sourced from PubChem (CID 155686727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).