2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C27H29FN6O5S2 — CID 66914984

IUPAC2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(c2nc(-c3cccc(NS(=O)(=O)c4ccoc4)c3F)c(-c3ccnc(N)n3)s2)CC1
InChIInChI=1S/C27H29FN6O5S2/c1-16(2)14-39-27(35)34-11-7-17(8-12-34)25-32-23(24(40-25)21-6-10-30-26(29)31-21)19-4-3-5-20(22(19)28)33-41(36,37)18-9-13-38-15-18/h3-6,9-10,13,15-17,33H,7-8,11-12,14H2,1-2H3,(H2,29,30,31)
InChIKeyMHQFUCFTRHEUMQ-UHFFFAOYSA-N
MW600.70 g/mol
LogP5.35
Rot. Bonds8

About 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 66914984) has the molecular formula C27H29FN6O5S2 and a molecular weight of 600.70 g/mol. Its IUPAC name is 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID66914984
Molecular FormulaC27H29FN6O5S2
Molecular Weight600.70 g/mol
Exact Mass600.16
IUPAC Name2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(c2nc(-c3cccc(NS(=O)(=O)c4ccoc4)c3F)c(-c3ccnc(N)n3)s2)CC1
InChIInChI=1S/C27H29FN6O5S2/c1-16(2)14-39-27(35)34-11-7-17(8-12-34)25-32-23(24(40-25)21-6-10-30-26(29)31-21)19-4-3-5-20(22(19)28)33-41(36,37)18-9-13-38-15-18/h3-6,9-10,13,15-17,33H,7-8,11-12,14H2,1-2H3,(H2,29,30,31)
InChIKeyMHQFUCFTRHEUMQ-UHFFFAOYSA-N
XLogP5.35
TPSA153.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 66914984) is 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(c2nc(-c3cccc(NS(=O)(=O)c4ccoc4)c3F)c(-c3ccnc(N)n3)s2)CC1.
What is the InChIKey of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is MHQFUCFTRHEUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5S2/c1-16(2)14-39-27(35)34-11-7-17(8-12-34)25-32-23(24(40-25)21-6-10-30-26(29)31-21)19-4-3-5-20(22(19)28)33-41(36,37)18-9-13-38-15-18/h3-6,9-10,13,15-17,33H,7-8,11-12,14H2,1-2H3,(H2,29,30,31).
What are the key properties of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 600.70 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66914984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).