2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C31H37ClF3N13O — CID 158754864

About 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 158754864) has the molecular formula C31H37ClF3N13O and a molecular weight of 700.17 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• PubChem CID: 158754864
• Molecular Formula: C31H37ClF3N13O
• Molecular Weight: 700.17 g/mol
• Exact Mass: 699.29
• IUPAC Name: 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• SMILES: CN(c1ncnc2[nH]ncc12)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(C(F)(F)F)c2)C1.CN(c1ncnc2[nH]ncc12)[C@H]1CCCNC1
• InChI: InChI=1S/C20H21ClF3N7O.C11H16N6/c1-30(19-16-8-28-29-18(16)26-11-27-19)15-3-2-4-31(10-15)17(32)9-25-14-6-12(20(22,23)24)5-13(21)7-14;1-17(8-3-2-4-12-5-8)11-9-6-15-16-10(9)13-7-14-11/h5-8,11,15,25H,2-4,9-10H2,1H3,(H,26,27,28,29);6-8,12H,2-5H2,1H3,(H,13,14,15,16)/t15-;8-/m00/s1
• InChIKey: INYBBWYFMAJAEP-TZTJCCGVSA-N
• XLogP: 4.11
• TPSA: 159.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.17
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 158754864) is 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ncc12)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(C(F)(F)F)c2)C1.CN(c1ncnc2[nH]ncc12)[C@H]1CCCNC1.

What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The InChIKey is INYBBWYFMAJAEP-TZTJCCGVSA-N. The full InChI is InChI=1S/C20H21ClF3N7O.C11H16N6/c1-30(19-16-8-28-29-18(16)26-11-27-19)15-3-2-4-31(10-15)17(32)9-25-14-6-12(20(22,23)24)5-13(21)7-14;1-17(8-3-2-4-12-5-8)11-9-6-15-16-10(9)13-7-14-11/h5-8,11,15,25H,2-4,9-10H2,1H3,(H,26,27,28,29);6-8,12H,2-5H2,1H3,(H,13,14,15,16)/t15-;8-/m00/s1.

What are the key properties of 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 700.17 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-methyl-N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158754864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).