tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C25H31N7O3S — CID 59199887

IUPACtert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cscn3)c2)n1
InChIInChI=1S/C25H31N7O3S/c1-25(2,3)35-24(34)31-19-10-5-4-9-18(19)30-23-27-12-17(21(26)33)22(32-23)29-16-8-6-7-15(11-16)20-13-36-14-28-20/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,26,33)(H,31,34)(H2,27,29,30,32)/t18-,19+/m1/s1
InChIKeySJQDYPMEBJIOSM-MOPGFXCFSA-N
MW509.64 g/mol
LogP4.69
Rot. Bonds7

About tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 59199887) has the molecular formula C25H31N7O3S and a molecular weight of 509.64 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID59199887
Molecular FormulaC25H31N7O3S
Molecular Weight509.64 g/mol
Exact Mass509.22
IUPAC Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cscn3)c2)n1
InChIInChI=1S/C25H31N7O3S/c1-25(2,3)35-24(34)31-19-10-5-4-9-18(19)30-23-27-12-17(21(26)33)22(32-23)29-16-8-6-7-15(11-16)20-13-36-14-28-20/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,26,33)(H,31,34)(H2,27,29,30,32)/t18-,19+/m1/s1
InChIKeySJQDYPMEBJIOSM-MOPGFXCFSA-N
XLogP4.69
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 59199887) is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cscn3)c2)n1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is SJQDYPMEBJIOSM-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H31N7O3S/c1-25(2,3)35-24(34)31-19-10-5-4-9-18(19)30-23-27-12-17(21(26)33)22(32-23)29-16-8-6-7-15(11-16)20-13-36-14-28-20/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,26,33)(H,31,34)(H2,27,29,30,32)/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 509.64 g/mol, XLogP of 4.69, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 59199887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).