propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H29FN6O3 — CID 59856881

About propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59856881) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 59856881
• Molecular Formula: C23H29FN6O3
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.23
• IUPAC Name: propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)Nc1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C#N)c(F)c1
• InChI: InChI=1S/C23H29FN6O3/c1-14(2)28-16-5-6-20(19(24)11-16)29-21-18(12-25)22(27-13-26-21)33-17-7-9-30(10-8-17)23(31)32-15(3)4/h5-6,11,13-15,17,28H,7-10H2,1-4H3,(H,26,27,29)
• InChIKey: OJWWCLRQAYXWHQ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59856881) is propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)Nc1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C#N)c(F)c1.

What is the InChIKey of propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is OJWWCLRQAYXWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-14(2)28-16-5-6-20(19(24)11-16)29-21-18(12-25)22(27-13-26-21)33-17-7-9-30(10-8-17)23(31)32-15(3)4/h5-6,11,13-15,17,28H,7-10H2,1-4H3,(H,26,27,29).

What are the key properties of propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59856881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).