N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine

C26H27F4N7S — CID 164709875

About N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine (PubChem CID 164709875) has the molecular formula C26H27F4N7S and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine
• PubChem CID: 164709875
• Molecular Formula: C26H27F4N7S
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.20
• IUPAC Name: N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine
• SMILES: CCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(C(C)C)ccnc5c4C(F)(F)F)n3)nc2)CC1
• InChI: InChI=1S/C26H27F4N7S/c1-4-36-9-11-37(12-10-36)16-5-6-19(32-13-16)34-25-33-14-18(27)21(35-25)24-20(26(28,29)30)22-23(38-24)17(15(2)3)7-8-31-22/h5-8,13-15H,4,9-12H2,1-3H3,(H,32,33,34,35)
• InChIKey: UDJDPLRKMXFFHF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 70.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine?

The IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine (CID 164709875) is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine?

The canonical SMILES for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(C(C)C)ccnc5c4C(F)(F)F)n3)nc2)CC1.

What is the InChIKey of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine?

The InChIKey is UDJDPLRKMXFFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N7S/c1-4-36-9-11-37(12-10-36)16-5-6-19(32-13-16)34-25-33-14-18(27)21(35-25)24-20(26(28,29)30)22-23(38-24)17(15(2)3)7-8-31-22/h5-8,13-15H,4,9-12H2,1-3H3,(H,32,33,34,35).

What are the key properties of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine?

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine has a molecular weight of 545.61 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-[7-propan-2-yl-3-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 164709875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).