2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C25H30ClF2N7O3 — CID 171525960

About 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 171525960) has the molecular formula C25H30ClF2N7O3 and a molecular weight of 550.01 g/mol. Its IUPAC name is 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 171525960
• Molecular Formula: C25H30ClF2N7O3
• Molecular Weight: 550.01 g/mol
• Exact Mass: 549.21
• IUPAC Name: 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](CCN)C(F)(F)[C@@H](C)C4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C25H30ClF2N7O3/c1-14-11-35(12-16(6-7-29)25(14,27)28)24-31-10-18(26)22(33-24)32-17-4-5-19-15(8-17)9-20(23(37)34(19)3)38-13-21(36)30-2/h4-5,8-10,14,16H,6-7,11-13,29H2,1-3H3,(H,30,36)(H,31,32,33)/t14-,16+/m0/s1
• InChIKey: ZSKLLQULYDROHX-GOEBONIOSA-N
• XLogP: 2.91
• TPSA: 127.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.01
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 171525960) is 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](CCN)C(F)(F)[C@@H](C)C4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is ZSKLLQULYDROHX-GOEBONIOSA-N. The full InChI is InChI=1S/C25H30ClF2N7O3/c1-14-11-35(12-16(6-7-29)25(14,27)28)24-31-10-18(26)22(33-24)32-17-4-5-19-15(8-17)9-20(23(37)34(19)3)38-13-21(36)30-2/h4-5,8-10,14,16H,6-7,11-13,29H2,1-3H3,(H,30,36)(H,31,32,33)/t14-,16+/m0/s1.

What are the key properties of 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 550.01 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 171525960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).