2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C50H49Cl2F2N9O3 — CID 157148106

About 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 157148106) has the molecular formula C50H49Cl2F2N9O3 and a molecular weight of 932.90 g/mol. Its IUPAC name is 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
• PubChem CID: 157148106
• Molecular Formula: C50H49Cl2F2N9O3
• Molecular Weight: 932.90 g/mol
• Exact Mass: 931.33
• IUPAC Name: 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
• SMILES: C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(CN)ccc1F.C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(CO)ccc1F
• InChI: InChI=1S/C25H25ClFN5O.C25H24ClFN4O2/c1-14(18-8-15(10-28)4-6-21(18)27)32-23-19-9-16(5-7-22(19)29-13-20(23)26)17-11-30-24(31-12-17)25(2,3)33;1-14(18-8-15(13-32)4-6-21(18)27)31-23-19-9-16(5-7-22(19)28-12-20(23)26)17-10-29-24(30-11-17)25(2,3)33/h4-9,11-14,33H,10,28H2,1-3H3,(H,29,32);4-12,14,32-33H,13H2,1-3H3,(H,28,31)/t2*14-/m11/s1
• InChIKey: AKXZSGCAGJMSHQ-RPERETBRSA-N
• XLogP: 10.72
• TPSA: 188.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	932.90
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 157148106) is 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(CN)ccc1F.C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(CO)ccc1F.

What is the InChIKey of 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The InChIKey is AKXZSGCAGJMSHQ-RPERETBRSA-N. The full InChI is InChI=1S/C25H25ClFN5O.C25H24ClFN4O2/c1-14(18-8-15(10-28)4-6-21(18)27)32-23-19-9-16(5-7-22(19)29-13-20(23)26)17-11-30-24(31-12-17)25(2,3)33;1-14(18-8-15(13-32)4-6-21(18)27)31-23-19-9-16(5-7-22(19)28-12-20(23)26)17-10-29-24(30-11-17)25(2,3)33/h4-9,11-14,33H,10,28H2,1-3H3,(H,29,32);4-12,14,32-33H,13H2,1-3H3,(H,28,31)/t2*14-/m11/s1.

What are the key properties of 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 932.90 g/mol, XLogP of 10.72, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[[(1R)-1-[5-(aminomethyl)-2-fluorophenyl]ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 157148106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).