tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C25H34FN5O2 — CID 66838896

IUPACtert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2C)n1
InChIInChI=1S/C25H34FN5O2/c1-17-7-6-12-31(17)23-27-21(19-8-10-20(26)11-9-19)15-22(28-23)30-14-13-29(16-18(30)2)24(32)33-25(3,4)5/h8-11,15,17-18H,6-7,12-14,16H2,1-5H3
InChIKeyPMFAWVUAQJFELU-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 66838896) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID66838896
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC Nametert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2C)n1
InChIInChI=1S/C25H34FN5O2/c1-17-7-6-12-31(17)23-27-21(19-8-10-20(26)11-9-19)15-22(28-23)30-14-13-29(16-18(30)2)24(32)33-25(3,4)5/h8-11,15,17-18H,6-7,12-14,16H2,1-5H3
InChIKeyPMFAWVUAQJFELU-UHFFFAOYSA-N
XLogP4.72
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 66838896) is tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2C)n1.
What is the InChIKey of tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is PMFAWVUAQJFELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O2/c1-17-7-6-12-31(17)23-27-21(19-8-10-20(26)11-9-19)15-22(28-23)30-14-13-29(16-18(30)2)24(32)33-25(3,4)5/h8-11,15,17-18H,6-7,12-14,16H2,1-5H3.
What are the key properties of tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 66838896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).