1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C80H133BrClF3N18O14 — CID 163939754

IUPAC1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCC(=O)NC1CCC(NC(=O)OC(C)(C)C)CC1.COCCBr.COCCN(C(=O)C(F)(F)F)C1CCC(NC(=O)OC(C)(C)C)CC1.COCCN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(NC(=O)OC(C)(C)C)CC1.COCCNC1CCC(NC(=O)OC(C)(C)C)CC1.Clc1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C24H37N7O3.C16H27F3N2O4.C14H28N2O3.C13H24N2O3.C10H10ClN5.C3H7BrO/c1-24(2,3)34-23(32)26-17-7-9-18(10-8-17)31(13-14-33-4)22-25-12-11-20(28-22)27-21-15-19(29-30-21)16-5-6-16;1-15(2,3)25-14(23)20-11-5-7-12(8-6-11)21(9-10-24-4)13(22)16(17,18)19;1-14(2,3)19-13(17)16-12-7-5-11(6-8-12)15-9-10-18-4;1-9(16)14-10-5-7-11(8-6-10)15-12(17)18-13(2,3)4;11-10-12-4-3-8(14-10)13-9-5-7(15-16-9)6-1-2-6;1-5-3-2-4/h11-12,15-18H,5-10,13-14H2,1-4H3,(H,26,32)(H2,25,27,28,29,30);11-12H,5-10H2,1-4H3,(H,20,23);11-12,15H,5-10H2,1-4H3,(H,16,17);10-11H,5-8H2,1-4H3,(H,14,16)(H,15,17);3-6H,1-2H2,(H2,12,13,14,15,16);2-3H2,1H3
InChIKeyRPZJRAGWCNPNRV-UHFFFAOYSA-N
MW1743.41 g/mol
LogP14.49
Rot. Bonds26

About 1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine

1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 163939754) has the molecular formula C80H133BrClF3N18O14 and a molecular weight of 1743.41 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID163939754
Molecular FormulaC80H133BrClF3N18O14
Molecular Weight1743.41 g/mol
Exact Mass1740.91
IUPAC Name1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCC(=O)NC1CCC(NC(=O)OC(C)(C)C)CC1.COCCBr.COCCN(C(=O)C(F)(F)F)C1CCC(NC(=O)OC(C)(C)C)CC1.COCCN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(NC(=O)OC(C)(C)C)CC1.COCCNC1CCC(NC(=O)OC(C)(C)C)CC1.Clc1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C24H37N7O3.C16H27F3N2O4.C14H28N2O3.C13H24N2O3.C10H10ClN5.C3H7BrO/c1-24(2,3)34-23(32)26-17-7-9-18(10-8-17)31(13-14-33-4)22-25-12-11-20(28-22)27-21-15-19(29-30-21)16-5-6-16;1-15(2,3)25-14(23)20-11-5-7-12(8-6-11)21(9-10-24-4)13(22)16(17,18)19;1-14(2,3)19-13(17)16-12-7-5-11(6-8-12)15-9-10-18-4;1-9(16)14-10-5-7-11(8-6-10)15-12(17)18-13(2,3)4;11-10-12-4-3-8(14-10)13-9-5-7(15-16-9)6-1-2-6;1-5-3-2-4/h11-12,15-18H,5-10,13-14H2,1-4H3,(H,26,32)(H2,25,27,28,29,30);11-12H,5-10H2,1-4H3,(H,20,23);11-12,15H,5-10H2,1-4H3,(H,16,17);10-11H,5-8H2,1-4H3,(H,14,16)(H,15,17);3-6H,1-2H2,(H2,12,13,14,15,16);2-3H2,1H3
InChIKeyRPZJRAGWCNPNRV-UHFFFAOYSA-N
XLogP14.49
TPSA387.90 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001743.41
LogP ≤ 514.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 163939754) is 1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine is CC(=O)NC1CCC(NC(=O)OC(C)(C)C)CC1.COCCBr.COCCN(C(=O)C(F)(F)F)C1CCC(NC(=O)OC(C)(C)C)CC1.COCCN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(NC(=O)OC(C)(C)C)CC1.COCCNC1CCC(NC(=O)OC(C)(C)C)CC1.Clc1nccc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is RPZJRAGWCNPNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O3.C16H27F3N2O4.C14H28N2O3.C13H24N2O3.C10H10ClN5.C3H7BrO/c1-24(2,3)34-23(32)26-17-7-9-18(10-8-17)31(13-14-33-4)22-25-12-11-20(28-22)27-21-15-19(29-30-21)16-5-6-16;1-15(2,3)25-14(23)20-11-5-7-12(8-6-11)21(9-10-24-4)13(22)16(17,18)19;1-14(2,3)19-13(17)16-12-7-5-11(6-8-12)15-9-10-18-4;1-9(16)14-10-5-7-11(8-6-10)15-12(17)18-13(2,3)4;11-10-12-4-3-8(14-10)13-9-5-7(15-16-9)6-1-2-6;1-5-3-2-4/h11-12,15-18H,5-10,13-14H2,1-4H3,(H,26,32)(H2,25,27,28,29,30);11-12H,5-10H2,1-4H3,(H,20,23);11-12,15H,5-10H2,1-4H3,(H,16,17);10-11H,5-8H2,1-4H3,(H,14,16)(H,15,17);3-6H,1-2H2,(H2,12,13,14,15,16);2-3H2,1H3.
What are the key properties of 1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 1743.41 g/mol, XLogP of 14.49, 26 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxyethane;tert-butyl N-(4-acetamidocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2-methoxyethyl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(2-methoxyethylamino)cyclohexyl]carbamate;tert-butyl N-[4-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate;2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 163939754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).