(1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C25H27ClF3N5O2 — CID 177125462

About (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

(1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 177125462) has the molecular formula C25H27ClF3N5O2 and a molecular weight of 521.97 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 177125462
• Molecular Formula: C25H27ClF3N5O2
• Molecular Weight: 521.97 g/mol
• Exact Mass: 521.18
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(C(=O)OC(C)(C)C(F)(F)F)CCN1c1ncnc2c1c(C1CC1)cn2-c1ccc(Cl)cc1
• InChI: InChI=1S/C25H27ClF3N5O2/c1-15-12-32(23(35)36-24(2,3)25(27,28)29)10-11-33(15)21-20-19(16-4-5-16)13-34(22(20)31-14-30-21)18-8-6-17(26)7-9-18/h6-9,13-16H,4-5,10-12H2,1-3H3/t15-/m1/s1
• InChIKey: QXXCQQGQKRAIOU-OAHLLOKOSA-N
• XLogP: 5.94
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.97
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 177125462) is (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C(F)(F)F)CCN1c1ncnc2c1c(C1CC1)cn2-c1ccc(Cl)cc1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is QXXCQQGQKRAIOU-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27ClF3N5O2/c1-15-12-32(23(35)36-24(2,3)25(27,28)29)10-11-33(15)21-20-19(16-4-5-16)13-34(22(20)31-14-30-21)18-8-6-17(26)7-9-18/h6-9,13-16H,4-5,10-12H2,1-3H3/t15-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

(1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 521.97 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177125462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).