[2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate

C50H63BrCl2N8O8 — CID 158250013

IUPAC[2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate
SMILESCC1CNCCN1C(=O)OC(C)(C)C.COc1cc(CO)c(-c2cn3ccc(Br)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)cc3n2)cc1Cl
InChIInChI=1S/C25H31ClN4O4.C15H12BrClN2O2.C10H20N2O2/c1-16-13-28(8-9-30(16)24(32)34-25(2,3)4)18-6-7-29-14-21(27-23(29)11-18)19-12-20(26)22(33-5)10-17(19)15-31;1-21-14-4-9(8-20)11(6-12(14)17)13-7-19-3-2-10(16)5-15(19)18-13;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h6-7,10-12,14,16,31H,8-9,13,15H2,1-5H3;2-7,20H,8H2,1H3;8,11H,5-7H2,1-4H3
InChIKeyGGPGJCCNMAJJBV-UHFFFAOYSA-N
MW1054.91 g/mol
LogP9.73
Rot. Bonds7

About [2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate

[2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate (PubChem CID 158250013) has the molecular formula C50H63BrCl2N8O8 and a molecular weight of 1054.91 g/mol. Its IUPAC name is [2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate
PubChem CID158250013
Molecular FormulaC50H63BrCl2N8O8
Molecular Weight1054.91 g/mol
Exact Mass1052.33
IUPAC Name[2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate
SMILESCC1CNCCN1C(=O)OC(C)(C)C.COc1cc(CO)c(-c2cn3ccc(Br)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)cc3n2)cc1Cl
InChIInChI=1S/C25H31ClN4O4.C15H12BrClN2O2.C10H20N2O2/c1-16-13-28(8-9-30(16)24(32)34-25(2,3)4)18-6-7-29-14-21(27-23(29)11-18)19-12-20(26)22(33-5)10-17(19)15-31;1-21-14-4-9(8-20)11(6-12(14)17)13-7-19-3-2-10(16)5-15(19)18-13;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h6-7,10-12,14,16,31H,8-9,13,15H2,1-5H3;2-7,20H,8H2,1H3;8,11H,5-7H2,1-4H3
InChIKeyGGPGJCCNMAJJBV-UHFFFAOYSA-N
XLogP9.73
TPSA167.87 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.91
LogP ≤ 59.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Related Compounds

US10508109, Example 302
CID 140914795
US10508109, Example 281
CID 140914848
US10508109, Example 303
CID 154702341
US10508109, Example 239
CID 140914369
US10508109, Example 276
CID 140914380
US10508109, Example 27
CID 140914384
US10508109, Example 295
CID 140914390
US10508109, Example 54
CID 140914395
US10508109, Example 294
CID 140914400
US10508109, Example 235
CID 140914408
US10508109, Example 271
CID 140914411
US10508109, Example 221
CID 140914421

Frequently Asked Questions

What is the IUPAC name of [2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate?
The IUPAC name of [2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate (CID 158250013) is [2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate.
What is the SMILES notation for [2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate?
The canonical SMILES for [2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate is CC1CNCCN1C(=O)OC(C)(C)C.COc1cc(CO)c(-c2cn3ccc(Br)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)cc3n2)cc1Cl.
What is the InChIKey of [2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate?
The InChIKey is GGPGJCCNMAJJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4.C15H12BrClN2O2.C10H20N2O2/c1-16-13-28(8-9-30(16)24(32)34-25(2,3)4)18-6-7-29-14-21(27-23(29)11-18)19-12-20(26)22(33-5)10-17(19)15-31;1-21-14-4-9(8-20)11(6-12(14)17)13-7-19-3-2-10(16)5-15(19)18-13;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h6-7,10-12,14,16,31H,8-9,13,15H2,1-5H3;2-7,20H,8H2,1H3;8,11H,5-7H2,1-4H3.
What are the key properties of [2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate?
[2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate has a molecular weight of 1054.91 g/mol, XLogP of 9.73, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-bromoimidazo[1,2-a]pyridin-2-yl)-4-chloro-5-methoxyphenyl]methanol;tert-butyl 4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-2-methylpiperazine-1-carboxylate;tert-butyl 2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 158250013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).