(2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide

C27H29N9O2 — CID 56944327

IUPAC(2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIInChI=1S/C27H29N9O2/c1-35(2)24(37)21-5-3-12-36(21)22-9-6-17(13-30-22)23-33-25(34-38-23)27(10-4-11-27)19-7-8-20(29-16-19)18-14-31-26(28)32-15-18/h6-9,13-16,21H,3-5,10-12H2,1-2H3,(H2,28,31,32)/t21-/m0/s1
InChIKeyFADFPVHERODUGA-NRFANRHFSA-N
MW511.59 g/mol
LogP3.09
Rot. Bonds6

About (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 56944327) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID56944327
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name(2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIInChI=1S/C27H29N9O2/c1-35(2)24(37)21-5-3-12-36(21)22-9-6-17(13-30-22)23-33-25(34-38-23)27(10-4-11-27)19-7-8-20(29-16-19)18-14-31-26(28)32-15-18/h6-9,13-16,21H,3-5,10-12H2,1-2H3,(H2,28,31,32)/t21-/m0/s1
InChIKeyFADFPVHERODUGA-NRFANRHFSA-N
XLogP3.09
TPSA140.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 56944327) is (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1CCCN1c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1.
What is the InChIKey of (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is FADFPVHERODUGA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-35(2)24(37)21-5-3-12-36(21)22-9-6-17(13-30-22)23-33-25(34-38-23)27(10-4-11-27)19-7-8-20(29-16-19)18-14-31-26(28)32-15-18/h6-9,13-16,21H,3-5,10-12H2,1-2H3,(H2,28,31,32)/t21-/m0/s1.
What are the key properties of (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56944327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).