azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid

C60H65F4N15O6 — CID 158937229

IUPACazane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCc1c(N2CCC[C@@H]2C(=O)O)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.Cc1c(N2CCC[C@@H]2C(=O)OC(C)(C)C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.N
InChIInChI=1S/C32H35F2N7O3.C28H27F2N7O3.H3N/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;1-16-26(25-20(30)9-18(29)10-22(25)35-27(16)37-4-2-3-23(37)28(38)39)34-21-11-24(36-5-7-40-8-6-36)33-14-19(21)17-12-31-15-32-13-17;/h12-18,26H,5-11H2,1-4H3,(H,37,38,39);9-15,23H,2-8H2,1H3,(H,38,39)(H,33,34,35);1H3/t26-;23-;/m11./s1
InChIKeyYPSYVXWRIOJCRW-LWHUJSBVSA-N
MW1168.27 g/mol
LogP10.03
Rot. Bonds12

About azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid

azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 158937229) has the molecular formula C60H65F4N15O6 and a molecular weight of 1168.27 g/mol. Its IUPAC name is azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameazane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID158937229
Molecular FormulaC60H65F4N15O6
Molecular Weight1168.27 g/mol
Exact Mass1167.52
IUPAC Nameazane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCc1c(N2CCC[C@@H]2C(=O)O)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.Cc1c(N2CCC[C@@H]2C(=O)OC(C)(C)C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.N
InChIInChI=1S/C32H35F2N7O3.C28H27F2N7O3.H3N/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;1-16-26(25-20(30)9-18(29)10-22(25)35-27(16)37-4-2-3-23(37)28(38)39)34-21-11-24(36-5-7-40-8-6-36)33-14-19(21)17-12-31-15-32-13-17;/h12-18,26H,5-11H2,1-4H3,(H,37,38,39);9-15,23H,2-8H2,1H3,(H,38,39)(H,33,34,35);1H3/t26-;23-;/m11./s1
InChIKeyYPSYVXWRIOJCRW-LWHUJSBVSA-N
XLogP10.03
TPSA257.20 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.27
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid (CID 158937229) is azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid is Cc1c(N2CCC[C@@H]2C(=O)O)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.Cc1c(N2CCC[C@@H]2C(=O)OC(C)(C)C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.N.
What is the InChIKey of azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is YPSYVXWRIOJCRW-LWHUJSBVSA-N. The full InChI is InChI=1S/C32H35F2N7O3.C28H27F2N7O3.H3N/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;1-16-26(25-20(30)9-18(29)10-22(25)35-27(16)37-4-2-3-23(37)28(38)39)34-21-11-24(36-5-7-40-8-6-36)33-14-19(21)17-12-31-15-32-13-17;/h12-18,26H,5-11H2,1-4H3,(H,37,38,39);9-15,23H,2-8H2,1H3,(H,38,39)(H,33,34,35);1H3/t26-;23-;/m11./s1.
What are the key properties of azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid?
azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 1168.27 g/mol, XLogP of 10.03, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tert-butyl (2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylate;(2R)-1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158937229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).