tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C37H47ClFN7O5S — CID 153292606

IUPACtert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCCS(=O)(=O)c1nc(C(C)C)c(-n2c(=O)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)n1
InChIInChI=1S/C37H47ClFN7O5S/c1-11-16-52(49,50)34-41-28(20(2)3)31(29(42-34)21(4)5)46-33-25(17-26(38)30(40-33)24-14-12-13-15-27(24)39)32(43-35(46)47)44-18-23(7)45(19-22(44)6)36(48)51-37(8,9)10/h12-15,17,20-23H,11,16,18-19H2,1-10H3/t22-,23+/m0/s1
InChIKeyPLHKQQVSMIJNCS-XZOQPEGZSA-N
MW756.34 g/mol
LogP7.29
Rot. Bonds8

About tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153292606) has the molecular formula C37H47ClFN7O5S and a molecular weight of 756.34 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID153292606
Molecular FormulaC37H47ClFN7O5S
Molecular Weight756.34 g/mol
Exact Mass755.30
IUPAC Nametert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCCS(=O)(=O)c1nc(C(C)C)c(-n2c(=O)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)n1
InChIInChI=1S/C37H47ClFN7O5S/c1-11-16-52(49,50)34-41-28(20(2)3)31(29(42-34)21(4)5)46-33-25(17-26(38)30(40-33)24-14-12-13-15-27(24)39)32(43-35(46)47)44-18-23(7)45(19-22(44)6)36(48)51-37(8,9)10/h12-15,17,20-23H,11,16,18-19H2,1-10H3/t22-,23+/m0/s1
InChIKeyPLHKQQVSMIJNCS-XZOQPEGZSA-N
XLogP7.29
TPSA140.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.34
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 153292606) is tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CCCS(=O)(=O)c1nc(C(C)C)c(-n2c(=O)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)n1.
What is the InChIKey of tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is PLHKQQVSMIJNCS-XZOQPEGZSA-N. The full InChI is InChI=1S/C37H47ClFN7O5S/c1-11-16-52(49,50)34-41-28(20(2)3)31(29(42-34)21(4)5)46-33-25(17-26(38)30(40-33)24-14-12-13-15-27(24)39)32(43-35(46)47)44-18-23(7)45(19-22(44)6)36(48)51-37(8,9)10/h12-15,17,20-23H,11,16,18-19H2,1-10H3/t22-,23+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 756.34 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153292606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).