N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

C30H34F4N8O — CID 172626876

About N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (PubChem CID 172626876) has the molecular formula C30H34F4N8O and a molecular weight of 598.65 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
• PubChem CID: 172626876
• Molecular Formula: C30H34F4N8O
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.28
• IUPAC Name: N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
• SMILES: COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC(CCN(C)C)CC3)c(-c3cnn(CC(F)(F)F)c3)cn2)n1
• InChI: InChI=1S/C30H34F4N8O/c1-40(2)12-8-20-9-13-41(14-10-20)24-15-27(36-17-22(24)21-16-37-42(18-21)19-30(32,33)34)38-26-7-11-35-29(39-26)28-23(31)5-4-6-25(28)43-3/h4-7,11,15-18,20H,8-10,12-14,19H2,1-3H3,(H,35,36,38,39)
• InChIKey: VBMPJXSMGYGVIQ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

The IUPAC name of N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (CID 172626876) is N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.

What is the SMILES notation for N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

The canonical SMILES for N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC(CCN(C)C)CC3)c(-c3cnn(CC(F)(F)F)c3)cn2)n1.

What is the InChIKey of N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

The InChIKey is VBMPJXSMGYGVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N8O/c1-40(2)12-8-20-9-13-41(14-10-20)24-15-27(36-17-22(24)21-16-37-42(18-21)19-30(32,33)34)38-26-7-11-35-29(39-26)28-23(31)5-4-6-25(28)43-3/h4-7,11,15-18,20H,8-10,12-14,19H2,1-3H3,(H,35,36,38,39).

What are the key properties of N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 598.65 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 172626876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).