ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C28H32ClFN10O2 — CID 155579722

About ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 155579722) has the molecular formula C28H32ClFN10O2 and a molecular weight of 595.08 g/mol. Its IUPAC name is ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
• PubChem CID: 155579722
• Molecular Formula: C28H32ClFN10O2
• Molecular Weight: 595.08 g/mol
• Exact Mass: 594.24
• IUPAC Name: ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
• SMILES: CC.COC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(C)ncc2F)CC1
• InChI: InChI=1S/C26H26ClFN10O2.C2H6/c1-15-13-18(16(28)14-31-15)36-10-7-35(8-11-36)9-12-37-21(25(39)40-2)20(27)19-23(37)33-26(29)38-24(19)32-22(34-38)17-5-3-4-6-30-17;1-2/h3-6,13-14H,7-12H2,1-2H3,(H2,29,33);1-2H3
• InChIKey: FPDAHUUHFIUQMI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 132.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.08
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?

The IUPAC name of ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 155579722) is ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

What is the SMILES notation for ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?

The canonical SMILES for ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CC.COC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(C)ncc2F)CC1.

What is the InChIKey of ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?

The InChIKey is FPDAHUUHFIUQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN10O2.C2H6/c1-15-13-18(16(28)14-31-15)36-10-7-35(8-11-36)9-12-37-21(25(39)40-2)20(27)19-23(37)33-26(29)38-24(19)32-22(34-38)17-5-3-4-6-30-17;1-2/h3-6,13-14H,7-12H2,1-2H3,(H2,29,33);1-2H3.

What are the key properties of ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?

ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 595.08 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 7-amino-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 155579722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).