methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate

C45H51ClF4N10O6 — CID 87429233

IUPACmethyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(Cl)c2C)CC1.COC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)CC1
InChIInChI=1S/C29H35F2N7O4.C16H16ClF2N3O2/c1-19-26(33-24-17-21(35-7-11-41-12-8-35)18-32-28(24)37-9-13-42-14-10-37)25-22(31)15-20(30)16-23(25)34-27(19)36-3-5-38(6-4-36)29(39)40-2;1-9-14(17)13-11(19)7-10(18)8-12(13)20-15(9)21-3-5-22(6-4-21)16(23)24-2/h15-18H,3-14H2,1-2H3,(H,33,34);7-8H,3-6H2,1-2H3
InChIKeyHEYNRNKADCWRER-UHFFFAOYSA-N
MW939.41 g/mol
LogP6.88
Rot. Bonds6

About methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate

methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate (PubChem CID 87429233) has the molecular formula C45H51ClF4N10O6 and a molecular weight of 939.41 g/mol. Its IUPAC name is methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate
PubChem CID87429233
Molecular FormulaC45H51ClF4N10O6
Molecular Weight939.41 g/mol
Exact Mass938.36
IUPAC Namemethyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(Cl)c2C)CC1.COC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)CC1
InChIInChI=1S/C29H35F2N7O4.C16H16ClF2N3O2/c1-19-26(33-24-17-21(35-7-11-41-12-8-35)18-32-28(24)37-9-13-42-14-10-37)25-22(31)15-20(30)16-23(25)34-27(19)36-3-5-38(6-4-36)29(39)40-2;1-9-14(17)13-11(19)7-10(18)8-12(13)20-15(9)21-3-5-22(6-4-21)16(23)24-2/h15-18H,3-14H2,1-2H3,(H,33,34);7-8H,3-6H2,1-2H3
InChIKeyHEYNRNKADCWRER-UHFFFAOYSA-N
XLogP6.88
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.41
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate (CID 87429233) is methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(Cl)c2C)CC1.COC(=O)N1CCN(c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)CC1.
What is the InChIKey of methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is HEYNRNKADCWRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O4.C16H16ClF2N3O2/c1-19-26(33-24-17-21(35-7-11-41-12-8-35)18-32-28(24)37-9-13-42-14-10-37)25-22(31)15-20(30)16-23(25)34-27(19)36-3-5-38(6-4-36)29(39)40-2;1-9-14(17)13-11(19)7-10(18)8-12(13)20-15(9)21-3-5-22(6-4-21)16(23)24-2/h15-18H,3-14H2,1-2H3,(H,33,34);7-8H,3-6H2,1-2H3.
What are the key properties of methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate?
methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 939.41 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;methyl 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 87429233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).