2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane

C43H46F4N20O7 — CID 157112315

About 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane

2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane (PubChem CID 157112315) has the molecular formula C43H46F4N20O7 and a molecular weight of 1030.97 g/mol. Its IUPAC name is 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane.

Molecular Properties

• Compound Name: 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane
• PubChem CID: 157112315
• Molecular Formula: C43H46F4N20O7
• Molecular Weight: 1030.97 g/mol
• Exact Mass: 1030.38
• IUPAC Name: 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane
• SMILES: C.C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC(F)(F)C3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C.C[C@@H](C(=O)O)n1cnc2c1c(=O)n(C)c(=O)n2C.Nc1ccnc(-c2cnc(N3CC(F)(F)C3)nc2)n1
• InChI: InChI=1S/C21H20F2N10O3.C11H10F2N6.C10H12N4O4.CH4/c1-11(33-10-27-16-14(33)18(35)31(3)20(36)30(16)2)17(34)29-13-4-5-24-15(28-13)12-6-25-19(26-7-12)32-8-21(22,23)9-32;12-11(13)5-19(6-11)10-16-3-7(4-17-10)9-15-2-1-8(14)18-9;1-5(9(16)17)14-4-11-7-6(14)8(15)13(3)10(18)12(7)2;/h4-7,10-11H,8-9H2,1-3H3,(H,24,28,29,34);1-4H,5-6H2,(H2,14,15,18);4-5H,1-3H3,(H,16,17);1H4/t11-;;5-;/m0.0./s1
• InChIKey: AGZOEOFABZEBTC-KHJXFHBNSA-N
• XLogP: 1.02
• TPSA: 325.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.97
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane?

The IUPAC name of 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane (CID 157112315) is 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane.

What is the SMILES notation for 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane?

The canonical SMILES for 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane is C.C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC(F)(F)C3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C.C[C@@H](C(=O)O)n1cnc2c1c(=O)n(C)c(=O)n2C.Nc1ccnc(-c2cnc(N3CC(F)(F)C3)nc2)n1.

What is the InChIKey of 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane?

The InChIKey is AGZOEOFABZEBTC-KHJXFHBNSA-N. The full InChI is InChI=1S/C21H20F2N10O3.C11H10F2N6.C10H12N4O4.CH4/c1-11(33-10-27-16-14(33)18(35)31(3)20(36)30(16)2)17(34)29-13-4-5-24-15(28-13)12-6-25-19(26-7-12)32-8-21(22,23)9-32;12-11(13)5-19(6-11)10-16-3-7(4-17-10)9-15-2-1-8(14)18-9;1-5(9(16)17)14-4-11-7-6(14)8(15)13(3)10(18)12(7)2;/h4-7,10-11H,8-9H2,1-3H3,(H,24,28,29,34);1-4H,5-6H2,(H2,14,15,18);4-5H,1-3H3,(H,16,17);1H4/t11-;;5-;/m0.0./s1.

What are the key properties of 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane?

2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane has a molecular weight of 1030.97 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane is sourced from PubChem (CID 157112315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).