4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine

C27H31Cl2N9O2 — CID 156730478

About 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine

4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 156730478) has the molecular formula C27H31Cl2N9O2 and a molecular weight of 584.51 g/mol. Its IUPAC name is 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
• PubChem CID: 156730478
• Molecular Formula: C27H31Cl2N9O2
• Molecular Weight: 584.51 g/mol
• Exact Mass: 583.20
• IUPAC Name: 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
• SMILES: COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCN(C(C)C)CC4)c3)n2)c1Cl
• InChI: InChI=1S/C27H31Cl2N9O2/c1-16(2)37-10-7-18(8-11-37)38-14-17(13-33-38)34-27-32-15-31-26(36-27)19-6-5-9-30-25(19)35-24-22(28)20(39-3)12-21(40-4)23(24)29/h5-6,9,12-16,18H,7-8,10-11H2,1-4H3,(H,30,35)(H,31,32,34,36)
• InChIKey: QPGRMRIBWAFOOC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 115.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 156730478) is 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine is COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCN(C(C)C)CC4)c3)n2)c1Cl.

What is the InChIKey of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The InChIKey is QPGRMRIBWAFOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N9O2/c1-16(2)37-10-7-18(8-11-37)38-14-17(13-33-38)34-27-32-15-31-26(36-27)19-6-5-9-30-25(19)35-24-22(28)20(39-3)12-21(40-4)23(24)29/h5-6,9,12-16,18H,7-8,10-11H2,1-4H3,(H,30,35)(H,31,32,34,36).

What are the key properties of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 584.51 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 156730478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).