tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C35H44BN5O4 — CID 163637538

IUPACtert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C35H44BN5O4/c1-23-20-37-31(38-25-13-12-18-40(21-25)32(42)43-33(2,3)4)39-30(23)28-22-41(26-14-10-9-11-15-26)29-19-24(16-17-27(28)29)36-44-34(5,6)35(7,8)45-36/h9-11,14-17,19-20,22,25H,12-13,18,21H2,1-8H3,(H,37,38,39)/t25-/m0/s1
InChIKeyAOVPXNLGYQBNFG-VWLOTQADSA-N
MW609.58 g/mol
LogP6.51
Rot. Bonds5

About tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 163637538) has the molecular formula C35H44BN5O4 and a molecular weight of 609.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID163637538
Molecular FormulaC35H44BN5O4
Molecular Weight609.58 g/mol
Exact Mass609.35
IUPAC Nametert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C35H44BN5O4/c1-23-20-37-31(38-25-13-12-18-40(21-25)32(42)43-33(2,3)4)39-30(23)28-22-41(26-14-10-9-11-15-26)29-19-24(16-17-27(28)29)36-44-34(5,6)35(7,8)45-36/h9-11,14-17,19-20,22,25H,12-13,18,21H2,1-8H3,(H,37,38,39)/t25-/m0/s1
InChIKeyAOVPXNLGYQBNFG-VWLOTQADSA-N
XLogP6.51
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.58
LogP ≤ 56.51
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-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 163637538) is tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.
What is the InChIKey of tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is AOVPXNLGYQBNFG-VWLOTQADSA-N. The full InChI is InChI=1S/C35H44BN5O4/c1-23-20-37-31(38-25-13-12-18-40(21-25)32(42)43-33(2,3)4)39-30(23)28-22-41(26-14-10-9-11-15-26)29-19-24(16-17-27(28)29)36-44-34(5,6)35(7,8)45-36/h9-11,14-17,19-20,22,25H,12-13,18,21H2,1-8H3,(H,37,38,39)/t25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 609.58 g/mol, XLogP of 6.51, 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-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163637538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).