methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate

C22H26ClFN6O2 — CID 159005777

About methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate

methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate (PubChem CID 159005777) has the molecular formula C22H26ClFN6O2 and a molecular weight of 466.98 g/mol. Its IUPAC name is methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate
• PubChem CID: 159005777
• Molecular Formula: C22H26ClFN6O2
• Molecular Weight: 466.98 g/mol
• Exact Mass: 466.22
• IUPAC Name: methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate
• SMILES: [2H]C([2H])(Nc1nccc(-c2cn(C([2H])(C)C([2H])([2H])[2H])nc2-c2cc(Cl)cc(C)c2F)n1)C(C)NC(=O)OC
• InChI: InChI=1S/C22H26ClFN6O2/c1-12(2)30-11-17(20(29-30)16-9-15(23)8-13(3)19(16)24)18-6-7-25-21(28-18)26-10-14(4)27-22(31)32-5/h6-9,11-12,14H,10H2,1-5H3,(H,27,31)(H,25,26,28)/i1D3,10D2,12D
• InChIKey: OOUSOXLQLHKYLH-VZYPWZODSA-N
• XLogP: 4.85
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.98
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate (CID 159005777) is methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate is [2H]C([2H])(Nc1nccc(-c2cn(C([2H])(C)C([2H])([2H])[2H])nc2-c2cc(Cl)cc(C)c2F)n1)C(C)NC(=O)OC.

What is the InChIKey of methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate?

The InChIKey is OOUSOXLQLHKYLH-VZYPWZODSA-N. The full InChI is InChI=1S/C22H26ClFN6O2/c1-12(2)30-11-17(20(29-30)16-9-15(23)8-13(3)19(16)24)18-6-7-25-21(28-18)26-10-14(4)27-22(31)32-5/h6-9,11-12,14H,10H2,1-5H3,(H,27,31)(H,25,26,28)/i1D3,10D2,12D.

What are the key properties of methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate?

methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate has a molecular weight of 466.98 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-[3-(5-chloro-2-fluoro-3-methylphenyl)-1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-1,1-dideuteriopropan-2-yl]carbamate is sourced from PubChem (CID 159005777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).