[6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C55H61B2BrCl2N12O3S2 — CID 159709201

IUPAC[6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCB(O)n1c(CBr)cc2c(Cl)nc(-c3ccccc3)nc21.CB(O)n1c(CN2CCSCC2)cc2c(Cl)nc(-c3ccccc3)nc21.OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]c(CN4CCSCC4)cc23)CC1
InChIInChI=1S/C23H29N5OS.C18H20BClN4OS.C14H12BBrClN3O/c29-19-8-6-17(7-9-19)24-22-20-14-18(15-28-10-12-30-13-11-28)25-23(20)27-21(26-22)16-4-2-1-3-5-16;1-19(25)24-14(12-23-7-9-26-10-8-23)11-15-16(20)21-17(22-18(15)24)13-5-3-2-4-6-13;1-15(21)20-10(8-16)7-11-12(17)18-13(19-14(11)20)9-5-3-2-4-6-9/h1-5,14,17,19,29H,6-13,15H2,(H2,24,25,26,27);2-6,11,25H,7-10,12H2,1H3;2-7,21H,8H2,1H3
InChIKeyMYPOBNMRGBDBBZ-UHFFFAOYSA-N
MW1174.74 g/mol
LogP10.75
Rot. Bonds12

About [6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

[6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 159709201) has the molecular formula C55H61B2BrCl2N12O3S2 and a molecular weight of 1174.74 g/mol. Its IUPAC name is [6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name[6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID159709201
Molecular FormulaC55H61B2BrCl2N12O3S2
Molecular Weight1174.74 g/mol
Exact Mass1172.32
IUPAC Name[6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCB(O)n1c(CBr)cc2c(Cl)nc(-c3ccccc3)nc21.CB(O)n1c(CN2CCSCC2)cc2c(Cl)nc(-c3ccccc3)nc21.OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]c(CN4CCSCC4)cc23)CC1
InChIInChI=1S/C23H29N5OS.C18H20BClN4OS.C14H12BBrClN3O/c29-19-8-6-17(7-9-19)24-22-20-14-18(15-28-10-12-30-13-11-28)25-23(20)27-21(26-22)16-4-2-1-3-5-16;1-19(25)24-14(12-23-7-9-26-10-8-23)11-15-16(20)21-17(22-18(15)24)13-5-3-2-4-6-13;1-15(21)20-10(8-16)7-11-12(17)18-13(19-14(11)20)9-5-3-2-4-6-9/h1-5,14,17,19,29H,6-13,15H2,(H2,24,25,26,27);2-6,11,25H,7-10,12H2,1H3;2-7,21H,8H2,1H3
InChIKeyMYPOBNMRGBDBBZ-UHFFFAOYSA-N
XLogP10.75
TPSA182.19 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.74
LogP ≤ 510.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(morpholin-4-ylmethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 158549745
6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]morpholine;4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 159053650
6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 159796629
[6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-6-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;3-[[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methylamino]-3-methylbutan-2-one
CID 160029107
[6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-6-(morpholin-4-ylmethyl)-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 160072459
[6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-6-(morpholin-4-ylmethyl)-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;cyclopropane;4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 161972953
tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 162241282

Frequently Asked Questions

What is the IUPAC name of [6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of [6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 159709201) is [6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for [6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for [6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is CB(O)n1c(CBr)cc2c(Cl)nc(-c3ccccc3)nc21.CB(O)n1c(CN2CCSCC2)cc2c(Cl)nc(-c3ccccc3)nc21.OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]c(CN4CCSCC4)cc23)CC1.
What is the InChIKey of [6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is MYPOBNMRGBDBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS.C18H20BClN4OS.C14H12BBrClN3O/c29-19-8-6-17(7-9-19)24-22-20-14-18(15-28-10-12-30-13-11-28)25-23(20)27-21(26-22)16-4-2-1-3-5-16;1-19(25)24-14(12-23-7-9-26-10-8-23)11-15-16(20)21-17(22-18(15)24)13-5-3-2-4-6-13;1-15(21)20-10(8-16)7-11-12(17)18-13(19-14(11)20)9-5-3-2-4-6-9/h1-5,14,17,19,29H,6-13,15H2,(H2,24,25,26,27);2-6,11,25H,7-10,12H2,1H3;2-7,21H,8H2,1H3.
What are the key properties of [6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
[6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 1174.74 g/mol, XLogP of 10.75, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;[4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylborinic acid;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 159709201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).