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

C24H30ClN9O3 — CID 59199906

IUPACtert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cc(Cl)cc(-n3nccn3)c2)n1
InChIInChI=1S/C24H30ClN9O3/c1-24(2,3)37-23(36)32-19-7-5-4-6-18(19)31-22-27-13-17(20(26)35)21(33-22)30-15-10-14(25)11-16(12-15)34-28-8-9-29-34/h8-13,18-19H,4-7H2,1-3H3,(H2,26,35)(H,32,36)(H2,27,30,31,33)/t18-,19+/m1/s1
InChIKeyINTBTFHZVYJKEZ-MOPGFXCFSA-N
MW528.02 g/mol
LogP3.80
Rot. Bonds7

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

tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 59199906) has the molecular formula C24H30ClN9O3 and a molecular weight of 528.02 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID59199906
Molecular FormulaC24H30ClN9O3
Molecular Weight528.02 g/mol
Exact Mass527.22
IUPAC Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cc(Cl)cc(-n3nccn3)c2)n1
InChIInChI=1S/C24H30ClN9O3/c1-24(2,3)37-23(36)32-19-7-5-4-6-18(19)31-22-27-13-17(20(26)35)21(33-22)30-15-10-14(25)11-16(12-15)34-28-8-9-29-34/h8-13,18-19H,4-7H2,1-3H3,(H2,26,35)(H,32,36)(H2,27,30,31,33)/t18-,19+/m1/s1
InChIKeyINTBTFHZVYJKEZ-MOPGFXCFSA-N
XLogP3.80
TPSA161.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.02
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 59199906) is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-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(Nc2cc(Cl)cc(-n3nccn3)c2)n1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is INTBTFHZVYJKEZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H30ClN9O3/c1-24(2,3)37-23(36)32-19-7-5-4-6-18(19)31-22-27-13-17(20(26)35)21(33-22)30-15-10-14(25)11-16(12-15)34-28-8-9-29-34/h8-13,18-19H,4-7H2,1-3H3,(H2,26,35)(H,32,36)(H2,27,30,31,33)/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 528.02 g/mol, XLogP of 3.80, 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-[[5-carbamoyl-4-[3-chloro-5-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 59199906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).