2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine)

C137H172Br3ClF6N28O8P2 — CID 159843373

IUPAC2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine)
SMILESCCN1CCC(=C(C)c2ccc(Br)nc2)CC1.CCN1CCC(=C(C)c2ccc(N)nc2)CC1.CCN1CCC(=C(C)c2ccc(NC(=O)OC(C)(C)C)nc2)CC1.CCN1CCC(=C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC(=C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.COP(=O)(Cc1ccc(Br)nc1)OC.COP(=O)(OC)C(C)c1ccc(Br)nc1.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C29H33F2N7.C19H29N3O2.C15H13ClF2N4.C14H19BrN2.C14H21N3.C9H13BrNO3P.C8H11BrNO3P/c2*1-6-37-11-9-20(10-12-37)18(4)21-7-8-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(17(2)3)19(5)34-28;1-6-22-11-9-15(10-12-22)14(2)16-7-8-17(20-13-16)21-18(23)24-19(3,4)5;1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;2*1-3-17-8-6-12(7-9-17)11(2)13-4-5-14(15)16-10-13;1-7(15(12,13-2)14-3)8-4-5-9(10)11-6-8;1-12-14(11,13-2)6-7-3-4-8(9)10-5-7/h2*7-8,13-17H,6,9-12H2,1-5H3,(H,32,33,35,36);7-8,13H,6,9-12H2,1-5H3,(H,20,21,23);4-7H,1-3H3;4-5,10H,3,6-9H2,1-2H3;4-5,10H,3,6-9H2,1-2H3,(H2,15,16);4-7H,1-3H3;3-5H,6H2,1-2H3
InChIKeyNOYYKUWWQALBGI-UHFFFAOYSA-N
MW2790.17 g/mol
LogP34.52
Rot. Bonds29

About 2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine)

2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine) (PubChem CID 159843373) has the molecular formula C137H172Br3ClF6N28O8P2 and a molecular weight of 2790.17 g/mol. Its IUPAC name is 2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine).

Molecular Properties

Compound Name2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine)
PubChem CID159843373
Molecular FormulaC137H172Br3ClF6N28O8P2
Molecular Weight2790.17 g/mol
Exact Mass2785.05
IUPAC Name2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine)
SMILESCCN1CCC(=C(C)c2ccc(Br)nc2)CC1.CCN1CCC(=C(C)c2ccc(N)nc2)CC1.CCN1CCC(=C(C)c2ccc(NC(=O)OC(C)(C)C)nc2)CC1.CCN1CCC(=C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC(=C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.COP(=O)(Cc1ccc(Br)nc1)OC.COP(=O)(OC)C(C)c1ccc(Br)nc1.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C
InChIInChI=1S/2C29H33F2N7.C19H29N3O2.C15H13ClF2N4.C14H19BrN2.C14H21N3.C9H13BrNO3P.C8H11BrNO3P/c2*1-6-37-11-9-20(10-12-37)18(4)21-7-8-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(17(2)3)19(5)34-28;1-6-22-11-9-15(10-12-22)14(2)16-7-8-17(20-13-16)21-18(23)24-19(3,4)5;1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;2*1-3-17-8-6-12(7-9-17)11(2)13-4-5-14(15)16-10-13;1-7(15(12,13-2)14-3)8-4-5-9(10)11-6-8;1-12-14(11,13-2)6-7-3-4-8(9)10-5-7/h2*7-8,13-17H,6,9-12H2,1-5H3,(H,32,33,35,36);7-8,13H,6,9-12H2,1-5H3,(H,20,21,23);4-7H,1-3H3;4-5,10H,3,6-9H2,1-2H3;4-5,10H,3,6-9H2,1-2H3,(H2,15,16);4-7H,1-3H3;3-5H,6H2,1-2H3
InChIKeyNOYYKUWWQALBGI-UHFFFAOYSA-N
XLogP34.52
TPSA396.70 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds29
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002790.17
LogP ≤ 534.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine)?
The IUPAC name of 2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine) (CID 159843373) is 2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine).
What is the SMILES notation for 2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine)?
The canonical SMILES for 2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine) is CCN1CCC(=C(C)c2ccc(Br)nc2)CC1.CCN1CCC(=C(C)c2ccc(N)nc2)CC1.CCN1CCC(=C(C)c2ccc(NC(=O)OC(C)(C)C)nc2)CC1.CCN1CCC(=C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC(=C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.COP(=O)(Cc1ccc(Br)nc1)OC.COP(=O)(OC)C(C)c1ccc(Br)nc1.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.
What is the InChIKey of 2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine)?
The InChIKey is NOYYKUWWQALBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H33F2N7.C19H29N3O2.C15H13ClF2N4.C14H19BrN2.C14H21N3.C9H13BrNO3P.C8H11BrNO3P/c2*1-6-37-11-9-20(10-12-37)18(4)21-7-8-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(17(2)3)19(5)34-28;1-6-22-11-9-15(10-12-22)14(2)16-7-8-17(20-13-16)21-18(23)24-19(3,4)5;1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;2*1-3-17-8-6-12(7-9-17)11(2)13-4-5-14(15)16-10-13;1-7(15(12,13-2)14-3)8-4-5-9(10)11-6-8;1-12-14(11,13-2)6-7-3-4-8(9)10-5-7/h2*7-8,13-17H,6,9-12H2,1-5H3,(H,32,33,35,36);7-8,13H,6,9-12H2,1-5H3,(H,20,21,23);4-7H,1-3H3;4-5,10H,3,6-9H2,1-2H3;4-5,10H,3,6-9H2,1-2H3,(H2,15,16);4-7H,1-3H3;3-5H,6H2,1-2H3.
What are the key properties of 2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine)?
2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine) has a molecular weight of 2790.17 g/mol, XLogP of 34.52, 29 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1-dimethoxyphosphorylethyl)pyridine;2-bromo-5-(dimethoxyphosphorylmethyl)pyridine;2-bromo-5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridine;tert-butyl N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-[1-(1-ethylpiperidin-4-ylidene)ethyl]pyridin-2-amine;bis(N-[5-[1-(1-ethylpiperidin-4-ylidene)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine) is sourced from PubChem (CID 159843373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).