(2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

C62H78BBrN12O6 — CID 159837659

IUPAC(2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.Nc1ncc(B(O)O)cn1
InChIInChI=1S/C31H38N6O2.C27H34BrN3O2.C4H6BN3O2/c1-22(17-23-10-12-24(13-11-23)26-19-33-31(32)34-20-26)18-29(38)36-14-5-7-25(21-36)30-35-27-8-3-4-9-28(27)37(30)15-6-16-39-2;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;6-4-7-1-3(2-8-4)5(9)10/h3-4,8-13,19-20,22,25H,5-7,14-18,21H2,1-2H3,(H2,32,33,34);3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-2,9-10H,(H2,6,7,8)/t22-,25-;20-,22-;/m11./s1
InChIKeyNOHBBXQKJCWRRP-LZLICRLDSA-N
MW1178.10 g/mol
LogP8.64
Rot. Bonds20

About (2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

(2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 159837659) has the molecular formula C62H78BBrN12O6 and a molecular weight of 1178.10 g/mol. Its IUPAC name is (2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID159837659
Molecular FormulaC62H78BBrN12O6
Molecular Weight1178.10 g/mol
Exact Mass1176.54
IUPAC Name(2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.Nc1ncc(B(O)O)cn1
InChIInChI=1S/C31H38N6O2.C27H34BrN3O2.C4H6BN3O2/c1-22(17-23-10-12-24(13-11-23)26-19-33-31(32)34-20-26)18-29(38)36-14-5-7-25(21-36)30-35-27-8-3-4-9-28(27)37(30)15-6-16-39-2;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;6-4-7-1-3(2-8-4)5(9)10/h3-4,8-13,19-20,22,25H,5-7,14-18,21H2,1-2H3,(H2,32,33,34);3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-2,9-10H,(H2,6,7,8)/t22-,25-;20-,22-;/m11./s1
InChIKeyNOHBBXQKJCWRRP-LZLICRLDSA-N
XLogP8.64
TPSA238.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.10
LogP ≤ 58.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one
CID 56933273
3-Amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one
CID 66784636
[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]-tert-butylcarbamic acid
CID 66785412
(3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66786315
3-Amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66786316
[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 66786364
(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one
CID 66791527
(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66791572
2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline
CID 157104955
(3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one
CID 157225711
(3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 157286032
(3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane
CID 157305114

Frequently Asked Questions

What is the IUPAC name of (2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 159837659) is (2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.Nc1ncc(B(O)O)cn1.
What is the InChIKey of (2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is NOHBBXQKJCWRRP-LZLICRLDSA-N. The full InChI is InChI=1S/C31H38N6O2.C27H34BrN3O2.C4H6BN3O2/c1-22(17-23-10-12-24(13-11-23)26-19-33-31(32)34-20-26)18-29(38)36-14-5-7-25(21-36)30-35-27-8-3-4-9-28(27)37(30)15-6-16-39-2;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;6-4-7-1-3(2-8-4)5(9)10/h3-4,8-13,19-20,22,25H,5-7,14-18,21H2,1-2H3,(H2,32,33,34);3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-2,9-10H,(H2,6,7,8)/t22-,25-;20-,22-;/m11./s1.
What are the key properties of (2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
(2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 1178.10 g/mol, XLogP of 8.64, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminopyrimidin-5-yl)boronic acid;(3R)-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 159837659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).