tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate

C17H25F2N5O2 — CID 170726146

IUPACtert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N)nc(N3CCC(F)(F)C3)n2)C1
InChIInChI=1S/C17H25F2N5O2/c1-16(2,3)26-15(25)23-6-4-11(9-23)12-8-13(20)22-14(21-12)24-7-5-17(18,19)10-24/h8,11H,4-7,9-10H2,1-3H3,(H2,20,21,22)
InChIKeyJDXVZSAORYEEDQ-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 170726146) has the molecular formula C17H25F2N5O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate
PubChem CID170726146
Molecular FormulaC17H25F2N5O2
Molecular Weight369.42 g/mol
Exact Mass369.20
IUPAC Nametert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N)nc(N3CCC(F)(F)C3)n2)C1
InChIInChI=1S/C17H25F2N5O2/c1-16(2,3)26-15(25)23-6-4-11(9-23)12-8-13(20)22-14(21-12)24-7-5-17(18,19)10-24/h8,11H,4-7,9-10H2,1-3H3,(H2,20,21,22)
InChIKeyJDXVZSAORYEEDQ-UHFFFAOYSA-N
XLogP2.63
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate
CID 169488619
tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
CID 163947882
tert-butyl 3-(6-amino-2-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 138571293
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl 3-(5-methoxy-2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)pyrrolidine-1-carboxylate
CID 169149165
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 86664785
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 170726146) is tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(N)nc(N3CCC(F)(F)C3)n2)C1.
What is the InChIKey of tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is JDXVZSAORYEEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N5O2/c1-16(2,3)26-15(25)23-6-4-11(9-23)12-8-13(20)22-14(21-12)24-7-5-17(18,19)10-24/h8,11H,4-7,9-10H2,1-3H3,(H2,20,21,22).
What are the key properties of tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170726146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).