2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol

C27H39BN4O3 — CID 142399065

IUPAC2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(c2ccnc(N3CCc4cc(B5OC(C)(C)C(C)(C)O5)ccc4C3)n2)CC1
InChIInChI=1S/C27H39BN4O3/c1-25(2,33)21-11-15-31(16-12-21)23-9-13-29-24(30-23)32-14-10-19-17-22(8-7-20(19)18-32)28-34-26(3,4)27(5,6)35-28/h7-9,13,17,21,33H,10-12,14-16,18H2,1-6H3
InChIKeyLXMDFLMESDTBPF-UHFFFAOYSA-N
MW478.45 g/mol
LogP3.33
Rot. Bonds4

About 2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol

2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol (PubChem CID 142399065) has the molecular formula C27H39BN4O3 and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
PubChem CID142399065
Molecular FormulaC27H39BN4O3
Molecular Weight478.45 g/mol
Exact Mass478.31
IUPAC Name2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(c2ccnc(N3CCc4cc(B5OC(C)(C)C(C)(C)O5)ccc4C3)n2)CC1
InChIInChI=1S/C27H39BN4O3/c1-25(2,33)21-11-15-31(16-12-21)23-9-13-29-24(30-23)32-14-10-19-17-22(8-7-20(19)18-32)28-34-26(3,4)27(5,6)35-28/h7-9,13,17,21,33H,10-12,14-16,18H2,1-6H3
InChIKeyLXMDFLMESDTBPF-UHFFFAOYSA-N
XLogP3.33
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol with MolForge

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Related Compounds

2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
CID 142399028
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[4-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206465
1-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)pyrimidin-4-yl]pyrrolidin-3-amine
CID 167745438
2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207134
2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 169112889
5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 171059240
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
CID 135211942
2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112894219
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]morpholine
CID 112886562
6,7-dimethoxy-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 112884051
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(2-piperidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135211948

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol (CID 142399065) is 2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol is CC(C)(O)C1CCN(c2ccnc(N3CCc4cc(B5OC(C)(C)C(C)(C)O5)ccc4C3)n2)CC1.
What is the InChIKey of 2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol?
The InChIKey is LXMDFLMESDTBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BN4O3/c1-25(2,33)21-11-15-31(16-12-21)23-9-13-29-24(30-23)32-14-10-19-17-22(8-7-20(19)18-32)28-34-26(3,4)27(5,6)35-28/h7-9,13,17,21,33H,10-12,14-16,18H2,1-6H3.
What are the key properties of 2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol?
2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol has a molecular weight of 478.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 142399065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).