N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide

C21H21FN8O2 — CID 130398366

About N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 130398366) has the molecular formula C21H21FN8O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 130398366
• Molecular Formula: C21H21FN8O2
• Molecular Weight: 436.45 g/mol
• Exact Mass: 436.18
• IUPAC Name: N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5ncncc45)ncc3F)C2)no1
• InChI: InChI=1S/C21H21FN8O2/c1-11-5-17(30-32-11)21(31)28-13-4-2-3-12(6-13)27-20-16(22)9-25-19(29-20)15-8-24-18-14(15)7-23-10-26-18/h5,7-10,12-13H,2-4,6H2,1H3,(H,28,31)(H,23,24,26)(H,25,27,29)/t12-,13-/m1/s1
• InChIKey: XGIJOZFMPKXWKP-CHWSQXEVSA-N
• XLogP: 3.00
• TPSA: 134.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.45
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 130398366) is N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5ncncc45)ncc3F)C2)no1.

What is the InChIKey of N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is XGIJOZFMPKXWKP-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H21FN8O2/c1-11-5-17(30-32-11)21(31)28-13-4-2-3-12(6-13)27-20-16(22)9-25-19(29-20)15-8-24-18-14(15)7-23-10-26-18/h5,7-10,12-13H,2-4,6H2,1H3,(H,28,31)(H,23,24,26)(H,25,27,29)/t12-,13-/m1/s1.

What are the key properties of N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 130398366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).