tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H42BN5O4 — CID 167376015

IUPACtert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(B3OC(C)(C)C(C)(C)O3)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C34H42BN5O4/c1-32(2,3)42-31(41)39-19-13-14-23(21-39)37-30-36-20-27(35-43-33(4,5)34(6,7)44-35)29(38-30)26-22-40(24-15-9-8-10-16-24)28-18-12-11-17-25(26)28/h8-12,15-18,20,22-23H,13-14,19,21H2,1-7H3,(H,36,37,38)/t23-/m0/s1
InChIKeyLRCRGSGAQKQWTI-QHCPKHFHSA-N
MW595.55 g/mol
LogP6.20
Rot. Bonds5

About tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 167376015) has the molecular formula C34H42BN5O4 and a molecular weight of 595.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID167376015
Molecular FormulaC34H42BN5O4
Molecular Weight595.55 g/mol
Exact Mass595.33
IUPAC Nametert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(B3OC(C)(C)C(C)(C)O3)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C34H42BN5O4/c1-32(2,3)42-31(41)39-19-13-14-23(21-39)37-30-36-20-27(35-43-33(4,5)34(6,7)44-35)29(38-30)26-22-40(24-15-9-8-10-16-24)28-18-12-11-17-25(26)28/h8-12,15-18,20,22-23H,13-14,19,21H2,1-7H3,(H,36,37,38)/t23-/m0/s1
InChIKeyLRCRGSGAQKQWTI-QHCPKHFHSA-N
XLogP6.20
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.55
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 167376015) is tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(B3OC(C)(C)C(C)(C)O3)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is LRCRGSGAQKQWTI-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H42BN5O4/c1-32(2,3)42-31(41)39-19-13-14-23(21-39)37-30-36-20-27(35-43-33(4,5)34(6,7)44-35)29(38-30)26-22-40(24-15-9-8-10-16-24)28-18-12-11-17-25(26)28/h8-12,15-18,20,22-23H,13-14,19,21H2,1-7H3,(H,36,37,38)/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 595.55 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 167376015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).