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

C32H35F2N7O3 — CID 66632290

IUPACtert-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
SMILESCc1c(N2CCC[C@@H]2C(=O)OC(C)(C)C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1
InChIInChI=1S/C32H35F2N7O3/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/h12-18,26H,5-11H2,1-4H3,(H,37,38,39)/t26-/m1/s1
InChIKeyVXJNCGDVCLXMFI-AREMUKBSSA-N
MW603.67 g/mol
LogP5.56
Rot. Bonds6

About 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

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 (PubChem CID 66632290) has the molecular formula C32H35F2N7O3 and a molecular weight of 603.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID66632290
Molecular FormulaC32H35F2N7O3
Molecular Weight603.67 g/mol
Exact Mass603.28
IUPAC Nametert-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
SMILESCc1c(N2CCC[C@@H]2C(=O)OC(C)(C)C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1
InChIInChI=1S/C32H35F2N7O3/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/h12-18,26H,5-11H2,1-4H3,(H,37,38,39)/t26-/m1/s1
InChIKeyVXJNCGDVCLXMFI-AREMUKBSSA-N
XLogP5.56
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 66632290) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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 (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?
The InChIKey is VXJNCGDVCLXMFI-AREMUKBSSA-N. The full InChI is InChI=1S/C32H35F2N7O3/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/h12-18,26H,5-11H2,1-4H3,(H,37,38,39)/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 603.67 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66632290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).