tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C31H39BrN6O2 — CID 67235345

IUPACtert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(Br)c(N(c4ccccc4)C4CCCCC4)n3)cc2)CC1
InChIInChI=1S/C31H39BrN6O2/c1-31(2,3)40-30(39)37-20-18-36(19-21-37)24-16-14-23(15-17-24)34-29-33-22-27(32)28(35-29)38(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4,6-7,10-11,14-17,22,26H,5,8-9,12-13,18-21H2,1-3H3,(H,33,34,35)
InChIKeyDFABSZWGMXJFDZ-UHFFFAOYSA-N
MW607.60 g/mol
LogP7.51
Rot. Bonds6

About tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 67235345) has the molecular formula C31H39BrN6O2 and a molecular weight of 607.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID67235345
Molecular FormulaC31H39BrN6O2
Molecular Weight607.60 g/mol
Exact Mass606.23
IUPAC Nametert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(Br)c(N(c4ccccc4)C4CCCCC4)n3)cc2)CC1
InChIInChI=1S/C31H39BrN6O2/c1-31(2,3)40-30(39)37-20-18-36(19-21-37)24-16-14-23(15-17-24)34-29-33-22-27(32)28(35-29)38(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4,6-7,10-11,14-17,22,26H,5,8-9,12-13,18-21H2,1-3H3,(H,33,34,35)
InChIKeyDFABSZWGMXJFDZ-UHFFFAOYSA-N
XLogP7.51
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 67235345) is tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(Br)c(N(c4ccccc4)C4CCCCC4)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is DFABSZWGMXJFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN6O2/c1-31(2,3)40-30(39)37-20-18-36(19-21-37)24-16-14-23(15-17-24)34-29-33-22-27(32)28(35-29)38(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4,6-7,10-11,14-17,22,26H,5,8-9,12-13,18-21H2,1-3H3,(H,33,34,35).
What are the key properties of tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 607.60 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-bromo-4-(N-cyclohexylanilino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67235345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).