N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine

C30H34F3N9O3 — CID 166882298

About N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine

N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 166882298) has the molecular formula C30H34F3N9O3 and a molecular weight of 625.66 g/mol. Its IUPAC name is N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine
• PubChem CID: 166882298
• Molecular Formula: C30H34F3N9O3
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.27
• IUPAC Name: N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine
• SMILES: COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C(F)(F)F)c(OCCn3cnnn3)c2)cn1
• InChI: InChI=1S/C30H34F3N9O3/c1-43-28-17-24(40-8-6-23(7-9-40)41-10-13-44-14-11-41)3-5-26(28)37-29-34-18-22(19-35-29)21-2-4-25(30(31,32)33)27(16-21)45-15-12-42-20-36-38-39-42/h2-5,16-20,23H,6-15H2,1H3,(H,34,35,37)
• InChIKey: WJBWGYYAUBKAGB-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 115.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The IUPAC name of N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 166882298) is N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The canonical SMILES for N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C(F)(F)F)c(OCCn3cnnn3)c2)cn1.

What is the InChIKey of N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine?

The InChIKey is WJBWGYYAUBKAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9O3/c1-43-28-17-24(40-8-6-23(7-9-40)41-10-13-44-14-11-41)3-5-26(28)37-29-34-18-22(19-35-29)21-2-4-25(30(31,32)33)27(16-21)45-15-12-42-20-36-38-39-42/h2-5,16-20,23H,6-15H2,1H3,(H,34,35,37).

What are the key properties of N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine?

N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 625.66 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-[3-[2-(tetrazol-1-yl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 166882298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).