2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C28H29ClFN5O — CID 126530701

About 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126530701) has the molecular formula C28H29ClFN5O and a molecular weight of 506.03 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
• PubChem CID: 126530701
• Molecular Formula: C28H29ClFN5O
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)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(N2CCCC2)ccc1F
• InChI: InChI=1S/C28H29ClFN5O/c1-17(21-13-20(7-8-24(21)30)35-10-4-5-11-35)34-26-22-12-18(6-9-25(22)31-16-23(26)29)19-14-32-27(33-15-19)28(2,3)36/h6-9,12-17,36H,4-5,10-11H2,1-3H3,(H,31,34)/t17-/m1/s1
• InChIKey: QTPFGQAQERVHJG-QGZVFWFLSA-N
• XLogP: 6.49
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126530701) is 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)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(N2CCCC2)ccc1F.

What is the InChIKey of 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The InChIKey is QTPFGQAQERVHJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H29ClFN5O/c1-17(21-13-20(7-8-24(21)30)35-10-4-5-11-35)34-26-22-12-18(6-9-25(22)31-16-23(26)29)19-14-32-27(33-15-19)28(2,3)36/h6-9,12-17,36H,4-5,10-11H2,1-3H3,(H,31,34)/t17-/m1/s1.

What are the key properties of 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 506.03 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126530701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).