tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide

C40H54I2N12O6S — CID 161158413

IUPACtert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1Nc1ncc(C(N)=O)c(Nc2cccc(I)c2)n1.CS(=O)(=O)c1ncc(C(N)=O)c(Nc2cccc(I)c2)n1.N[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C22H29IN6O3.C12H11IN4O3S.C6H14N2/c1-22(2,3)32-21(31)28-17-10-5-4-9-16(17)27-20-25-12-15(18(24)30)19(29-20)26-14-8-6-7-13(23)11-14;1-21(19,20)12-15-6-9(10(14)18)11(17-12)16-8-4-2-3-7(13)5-8;7-5-3-1-2-4-6(5)8/h6-8,11-12,16-17H,4-5,9-10H2,1-3H3,(H2,24,30)(H,28,31)(H2,25,26,27,29);2-6H,1H3,(H2,14,18)(H,15,16,17);5-6H,1-4,7-8H2/t16-,17+;;5-,6+/m0../s1
InChIKeyUPPHPEOCLXJQSS-VIWWYJJPSA-N
MW1084.82 g/mol
LogP5.71
Rot. Bonds10

About tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide

tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide (PubChem CID 161158413) has the molecular formula C40H54I2N12O6S and a molecular weight of 1084.82 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide
PubChem CID161158413
Molecular FormulaC40H54I2N12O6S
Molecular Weight1084.82 g/mol
Exact Mass1084.21
IUPAC Nametert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1Nc1ncc(C(N)=O)c(Nc2cccc(I)c2)n1.CS(=O)(=O)c1ncc(C(N)=O)c(Nc2cccc(I)c2)n1.N[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C22H29IN6O3.C12H11IN4O3S.C6H14N2/c1-22(2,3)32-21(31)28-17-10-5-4-9-16(17)27-20-25-12-15(18(24)30)19(29-20)26-14-8-6-7-13(23)11-14;1-21(19,20)12-15-6-9(10(14)18)11(17-12)16-8-4-2-3-7(13)5-8;7-5-3-1-2-4-6(5)8/h6-8,11-12,16-17H,4-5,9-10H2,1-3H3,(H2,24,30)(H,28,31)(H2,25,26,27,29);2-6H,1H3,(H2,14,18)(H,15,16,17);5-6H,1-4,7-8H2/t16-,17+;;5-,6+/m0../s1
InChIKeyUPPHPEOCLXJQSS-VIWWYJJPSA-N
XLogP5.71
TPSA298.34 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001084.82
LogP ≤ 55.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide with MolForge

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Related Compounds

4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 59199793
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate
CID 123343933
tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate
CID 57471974
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471964
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide
CID 59199700
2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
CID 143890414
[(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium
CID 143890623
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 71577948
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidine-5-carboxamide
CID 46184137
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(benzimidazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 57471929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide (CID 161158413) is tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide is CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1Nc1ncc(C(N)=O)c(Nc2cccc(I)c2)n1.CS(=O)(=O)c1ncc(C(N)=O)c(Nc2cccc(I)c2)n1.N[C@@H]1CCCC[C@@H]1N.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide?
The InChIKey is UPPHPEOCLXJQSS-VIWWYJJPSA-N. The full InChI is InChI=1S/C22H29IN6O3.C12H11IN4O3S.C6H14N2/c1-22(2,3)32-21(31)28-17-10-5-4-9-16(17)27-20-25-12-15(18(24)30)19(29-20)26-14-8-6-7-13(23)11-14;1-21(19,20)12-15-6-9(10(14)18)11(17-12)16-8-4-2-3-7(13)5-8;7-5-3-1-2-4-6(5)8/h6-8,11-12,16-17H,4-5,9-10H2,1-3H3,(H2,24,30)(H,28,31)(H2,25,26,27,29);2-6H,1H3,(H2,14,18)(H,15,16,17);5-6H,1-4,7-8H2/t16-,17+;;5-,6+/m0../s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide?
tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide has a molecular weight of 1084.82 g/mol, XLogP of 5.71, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[5-carbamoyl-4-(3-iodoanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1S,2R)-cyclohexane-1,2-diamine;4-(3-iodoanilino)-2-methylsulfonylpyrimidine-5-carboxamide is sourced from PubChem (CID 161158413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).