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

C47H56ClF4N9O5 — CID 87429077

IUPACtert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Cl.Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C28H34F2N6O3.C19H22ClF2N3O2/c1-18-25(32-20-15-21(17-31-16-20)34-9-11-38-12-10-34)24-22(30)13-19(29)14-23(24)33-26(18)35-5-7-36(8-6-35)27(37)39-28(2,3)4;1-11-16(20)15-13(22)9-12(21)10-14(15)23-17(11)24-5-7-25(8-6-24)18(26)27-19(2,3)4/h13-17H,5-12H2,1-4H3,(H,32,33);9-10H,5-8H2,1-4H3
InChIKeyNGGBPBYAFTYJQT-UHFFFAOYSA-N
MW938.47 g/mol
LogP9.39
Rot. Bonds5

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

tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate (PubChem CID 87429077) has the molecular formula C47H56ClF4N9O5 and a molecular weight of 938.47 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate
PubChem CID87429077
Molecular FormulaC47H56ClF4N9O5
Molecular Weight938.47 g/mol
Exact Mass937.40
IUPAC Nametert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Cl.Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C28H34F2N6O3.C19H22ClF2N3O2/c1-18-25(32-20-15-21(17-31-16-20)34-9-11-38-12-10-34)24-22(30)13-19(29)14-23(24)33-26(18)35-5-7-36(8-6-35)27(37)39-28(2,3)4;1-11-16(20)15-13(22)9-12(21)10-14(15)23-17(11)24-5-7-25(8-6-24)18(26)27-19(2,3)4/h13-17H,5-12H2,1-4H3,(H,32,33);9-10H,5-8H2,1-4H3
InChIKeyNGGBPBYAFTYJQT-UHFFFAOYSA-N
XLogP9.39
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.47
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate (CID 87429077) is tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate is Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Cl.Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is NGGBPBYAFTYJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O3.C19H22ClF2N3O2/c1-18-25(32-20-15-21(17-31-16-20)34-9-11-38-12-10-34)24-22(30)13-19(29)14-23(24)33-26(18)35-5-7-36(8-6-35)27(37)39-28(2,3)4;1-11-16(20)15-13(22)9-12(21)10-14(15)23-17(11)24-5-7-25(8-6-24)18(26)27-19(2,3)4/h13-17H,5-12H2,1-4H3,(H,32,33);9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 938.47 g/mol, XLogP of 9.39, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 87429077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).