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

C25H35BrN6O2 — CID 68899418

IUPACtert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(Br)c(NCC4CCCC4)n3)cc2)CC1
InChIInChI=1S/C25H35BrN6O2/c1-25(2,3)34-24(33)32-14-12-31(13-15-32)20-10-8-19(9-11-20)29-23-28-17-21(26)22(30-23)27-16-18-6-4-5-7-18/h8-11,17-18H,4-7,12-16H2,1-3H3,(H2,27,28,29,30)
InChIKeyFLMIGAPQIMEFBE-UHFFFAOYSA-N
MW531.50 g/mol
LogP5.64
Rot. Bonds6

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

tert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 68899418) has the molecular formula C25H35BrN6O2 and a molecular weight of 531.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID68899418
Molecular FormulaC25H35BrN6O2
Molecular Weight531.50 g/mol
Exact Mass530.20
IUPAC Nametert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(Br)c(NCC4CCCC4)n3)cc2)CC1
InChIInChI=1S/C25H35BrN6O2/c1-25(2,3)34-24(33)32-14-12-31(13-15-32)20-10-8-19(9-11-20)29-23-28-17-21(26)22(30-23)27-16-18-6-4-5-7-18/h8-11,17-18H,4-7,12-16H2,1-3H3,(H2,27,28,29,30)
InChIKeyFLMIGAPQIMEFBE-UHFFFAOYSA-N
XLogP5.64
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 55.64
H-Bond Donors ≤ 52
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-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 68899418) is tert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(Br)c(NCC4CCCC4)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is FLMIGAPQIMEFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN6O2/c1-25(2,3)34-24(33)32-14-12-31(13-15-32)20-10-8-19(9-11-20)29-23-28-17-21(26)22(30-23)27-16-18-6-4-5-7-18/h8-11,17-18H,4-7,12-16H2,1-3H3,(H2,27,28,29,30).
What are the key properties of tert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 531.50 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-bromo-4-(cyclopentylmethylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 68899418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).