5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine

C27H31F2N5O — CID 167554178

About 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine

5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 167554178) has the molecular formula C27H31F2N5O and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 167554178
• Molecular Formula: C27H31F2N5O
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.25
• IUPAC Name: 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNCC(C)(C)C2)ncc1C(C)(F)F
• InChI: InChI=1S/C27H31F2N5O/c1-15-23(16(2)35-34-15)18-7-8-20-17(10-18)6-9-21(20)24-22(27(5,28)29)13-31-25(33-24)32-19-11-26(3,4)14-30-12-19/h7-10,13,19,30H,6,11-12,14H2,1-5H3,(H,31,32,33)/t19-/m0/s1
• InChIKey: TWJYKGZNPVPTQX-IBGZPJMESA-N
• XLogP: 5.65
• TPSA: 75.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine (CID 167554178) is 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNCC(C)(C)C2)ncc1C(C)(F)F.

What is the InChIKey of 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine?

The InChIKey is TWJYKGZNPVPTQX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31F2N5O/c1-15-23(16(2)35-34-15)18-7-8-20-17(10-18)6-9-21(20)24-22(27(5,28)29)13-31-25(33-24)32-19-11-26(3,4)14-30-12-19/h7-10,13,19,30H,6,11-12,14H2,1-5H3,(H,31,32,33)/t19-/m0/s1.

What are the key properties of 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine?

5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 479.58 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 167554178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).