tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate

C51H56ClF4N9O5 — CID 157485876

About tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate (PubChem CID 157485876) has the molecular formula C51H56ClF4N9O5 and a molecular weight of 986.51 g/mol. Its IUPAC name is tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate
• PubChem CID: 157485876
• Molecular Formula: C51H56ClF4N9O5
• Molecular Weight: 986.51 g/mol
• Exact Mass: 985.40
• IUPAC Name: tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate
• SMILES: Cc1c(N2CCC[C@H]2C(=O)OC(C)(C)C)nc2cc(F)cc(F)c2c1Cl.Cc1c(N2CCC[C@H]2C(=O)OC(C)(C)C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1
• InChI: InChI=1S/C32H35F2N7O3.C19H21ClF2N2O2/c1-19-29(38-24-14-27(40-8-10-43-11-9-40)37-17-22(24)20-15-35-18-36-16-20)28-23(34)12-21(33)13-25(28)39-30(19)41-7-5-6-26(41)31(42)44-32(2,3)4;1-10-16(20)15-12(22)8-11(21)9-13(15)23-17(10)24-7-5-6-14(24)18(25)26-19(2,3)4/h12-18,26H,5-11H2,1-4H3,(H,37,38,39);8-9,14H,5-7H2,1-4H3/t26-;14-/m00/s1
• InChIKey: BWRZPVCKLHEZQJ-GUFLGRAWSA-N
• XLogP: 10.35
• TPSA: 148.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.51
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate (CID 157485876) is tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate is Cc1c(N2CCC[C@H]2C(=O)OC(C)(C)C)nc2cc(F)cc(F)c2c1Cl.Cc1c(N2CCC[C@H]2C(=O)OC(C)(C)C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.

What is the InChIKey of tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate?

The InChIKey is BWRZPVCKLHEZQJ-GUFLGRAWSA-N. The full InChI is InChI=1S/C32H35F2N7O3.C19H21ClF2N2O2/c1-19-29(38-24-14-27(40-8-10-43-11-9-40)37-17-22(24)20-15-35-18-36-16-20)28-23(34)12-21(33)13-25(28)39-30(19)41-7-5-6-26(41)31(42)44-32(2,3)4;1-10-16(20)15-12(22)8-11(21)9-13(15)23-17(10)24-7-5-6-14(24)18(25)26-19(2,3)4/h12-18,26H,5-11H2,1-4H3,(H,37,38,39);8-9,14H,5-7H2,1-4H3/t26-;14-/m00/s1.

What are the key properties of tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 986.51 g/mol, XLogP of 10.35, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)pyrrolidine-2-carboxylate;tert-butyl (2S)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157485876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).