(1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline

C49H62ClF2N13O2 — CID 158729725

IUPAC(1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline
SMILESCc1cc(N)ccc1C1CCN(C)CC1.Cc1cc(Nc2ncc(F)c(NC3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1.NC(=O)[C@@H]1C(Nc2nc(Cl)ncc2F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C24H30FN7O.C13H20N2.C12H12ClFN4O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33;1-10-9-12(14)3-4-13(10)11-5-7-15(2)8-6-11;13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30);3-4,9,11H,5-8,14H2,1-2H3;1-2,4-6,8-9H,3H2,(H2,15,19)(H,16,17,18)/t15-,16+,20+,21?;;5-,6+,8+,9?/m1.1/s1
InChIKeyIKYFCRXKWDLHJM-GLAFSZMWSA-N
MW938.57 g/mol
LogP6.25
Rot. Bonds10

About (1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline

(1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline (PubChem CID 158729725) has the molecular formula C49H62ClF2N13O2 and a molecular weight of 938.57 g/mol. Its IUPAC name is (1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline.

Molecular Properties

Compound Name(1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline
PubChem CID158729725
Molecular FormulaC49H62ClF2N13O2
Molecular Weight938.57 g/mol
Exact Mass937.48
IUPAC Name(1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline
SMILESCc1cc(N)ccc1C1CCN(C)CC1.Cc1cc(Nc2ncc(F)c(NC3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1.NC(=O)[C@@H]1C(Nc2nc(Cl)ncc2F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C24H30FN7O.C13H20N2.C12H12ClFN4O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33;1-10-9-12(14)3-4-13(10)11-5-7-15(2)8-6-11;13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30);3-4,9,11H,5-8,14H2,1-2H3;1-2,4-6,8-9H,3H2,(H2,15,19)(H,16,17,18)/t15-,16+,20+,21?;;5-,6+,8+,9?/m1.1/s1
InChIKeyIKYFCRXKWDLHJM-GLAFSZMWSA-N
XLogP6.25
TPSA209.57 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500938.57
LogP ≤ 56.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline with MolForge

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Related Compounds

benzoic acid;3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66872872
N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381781
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381764
3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381861
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381722
3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381734
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66873220
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381829
3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane
CID 143149918
trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58320383
[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59381797
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71150842

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline?
The IUPAC name of (1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline (CID 158729725) is (1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline.
What is the SMILES notation for (1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline?
The canonical SMILES for (1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline is Cc1cc(N)ccc1C1CCN(C)CC1.Cc1cc(Nc2ncc(F)c(NC3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1.NC(=O)[C@@H]1C(Nc2nc(Cl)ncc2F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline?
The InChIKey is IKYFCRXKWDLHJM-GLAFSZMWSA-N. The full InChI is InChI=1S/C24H30FN7O.C13H20N2.C12H12ClFN4O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33;1-10-9-12(14)3-4-13(10)11-5-7-15(2)8-6-11;13-12-16-4-7(14)11(18-12)17-9-6-2-1-5(3-6)8(9)10(15)19/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30);3-4,9,11H,5-8,14H2,1-2H3;1-2,4-6,8-9H,3H2,(H2,15,19)(H,16,17,18)/t15-,16+,20+,21?;;5-,6+,8+,9?/m1.1/s1.
What are the key properties of (1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline?
(1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline has a molecular weight of 938.57 g/mol, XLogP of 6.25, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline is sourced from PubChem (CID 158729725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).