tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate

C24H30BrN9O3 — CID 59199793

IUPACtert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(Br)c(-n3nccn3)c2)n1
InChIInChI=1S/C24H30BrN9O3/c1-24(2,3)37-23(36)32-18-7-5-4-6-17(18)31-22-27-13-15(20(26)35)21(33-22)30-14-8-9-16(25)19(12-14)34-28-10-11-29-34/h8-13,17-18H,4-7H2,1-3H3,(H2,26,35)(H,32,36)(H2,27,30,31,33)/t17-,18+/m1/s1
InChIKeyPSLHCKFRJPLLFF-MSOLQXFVSA-N
MW572.47 g/mol
LogP3.91
Rot. Bonds7

About tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 59199793) has the molecular formula C24H30BrN9O3 and a molecular weight of 572.47 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID59199793
Molecular FormulaC24H30BrN9O3
Molecular Weight572.47 g/mol
Exact Mass571.17
IUPAC Nametert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(Br)c(-n3nccn3)c2)n1
InChIInChI=1S/C24H30BrN9O3/c1-24(2,3)37-23(36)32-18-7-5-4-6-17(18)31-22-27-13-15(20(26)35)21(33-22)30-14-8-9-16(25)19(12-14)34-28-10-11-29-34/h8-13,17-18H,4-7H2,1-3H3,(H2,26,35)(H,32,36)(H2,27,30,31,33)/t17-,18+/m1/s1
InChIKeyPSLHCKFRJPLLFF-MSOLQXFVSA-N
XLogP3.91
TPSA161.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.47
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 59199793) is tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(Br)c(-n3nccn3)c2)n1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is PSLHCKFRJPLLFF-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H30BrN9O3/c1-24(2,3)37-23(36)32-18-7-5-4-6-17(18)31-22-27-13-15(20(26)35)21(33-22)30-14-8-9-16(25)19(12-14)34-28-10-11-29-34/h8-13,17-18H,4-7H2,1-3H3,(H2,26,35)(H,32,36)(H2,27,30,31,33)/t17-,18+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 572.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 59199793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).