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

C29H33ClF3N13O — CID 161044563

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

2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 161044563) has the molecular formula C29H33ClF3N13O and a molecular weight of 672.12 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• PubChem CID: 161044563
• Molecular Formula: C29H33ClF3N13O
• Molecular Weight: 672.12 g/mol
• Exact Mass: 671.26
• IUPAC Name: 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• SMILES: O=C(CNc1cc(Cl)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ncc23)C1.c1nc(N[C@H]2CCCNC2)c2cn[nH]c2n1
• InChI: InChI=1S/C19H19ClF3N7O.C10H14N6/c20-12-4-11(19(21,22)23)5-14(6-12)24-8-16(31)30-3-1-2-13(9-30)28-17-15-7-27-29-18(15)26-10-25-17;1-2-7(4-11-3-1)15-9-8-5-14-16-10(8)13-6-12-9/h4-7,10,13,24H,1-3,8-9H2,(H2,25,26,27,28,29);5-7,11H,1-4H2,(H2,12,13,14,15,16)/t13-;7-/m00/s1
• InChIKey: UBICRTUJGREPHS-UFMULPCNSA-N
• XLogP: 4.06
• TPSA: 177.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.12
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 161044563) is 2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is O=C(CNc1cc(Cl)cc(C(F)(F)F)c1)N1CCC[C@H](Nc2ncnc3[nH]ncc23)C1.c1nc(N[C@H]2CCCNC2)c2cn[nH]c2n1.

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

The InChIKey is UBICRTUJGREPHS-UFMULPCNSA-N. The full InChI is InChI=1S/C19H19ClF3N7O.C10H14N6/c20-12-4-11(19(21,22)23)5-14(6-12)24-8-16(31)30-3-1-2-13(9-30)28-17-15-7-27-29-18(15)26-10-25-17;1-2-7(4-11-3-1)15-9-8-5-14-16-10(8)13-6-12-9/h4-7,10,13,24H,1-3,8-9H2,(H2,25,26,27,28,29);5-7,11H,1-4H2,(H2,12,13,14,15,16)/t13-;7-/m00/s1.

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

2-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 672.12 g/mol, XLogP of 4.06, 7 rotatable bonds, 6 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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161044563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).