sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane

C79H119ClN21NaO5S5 — CID 158888359

IUPACsodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane
SMILESC.C[O-].Cc1c(N)cnn1C(C)C.Cc1c(Nc2nc(N[C@@H](C)C3CCCCC3)c3cc[nH]c3n2)cnn1C(C)C.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CCCCC4)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CCCCC4)nc(Nc4cnn(C(C)C)c4C)nc32)cc1.S.S.S.[Na+]
InChIInChI=1S/C28H37N7O2S.C21H25ClN4O2S.C21H31N7.C7H13N3.CH3O.CH4.Na.3H2S/c1-18(2)35-21(5)25(17-29-35)31-28-32-26(30-20(4)22-9-7-6-8-10-22)24-15-16-34(27(24)33-28)38(36,37)23-13-11-19(3)12-14-23;1-14-8-10-17(11-9-14)29(27,28)26-13-12-18-19(24-21(22)25-20(18)26)23-15(2)16-6-4-3-5-7-16;1-13(2)28-15(4)18(12-23-28)25-21-26-19-17(10-11-22-19)20(27-21)24-14(3)16-8-6-5-7-9-16;1-5(2)10-6(3)7(8)4-9-10;1-2;;;;;/h11-18,20,22H,6-10H2,1-5H3,(H2,30,31,32,33);8-13,15-16H,3-7H2,1-2H3,(H,23,24,25);10-14,16H,5-9H2,1-4H3,(H3,22,24,25,26,27);4-5H,8H2,1-3H3;1H3;1H4;;3*1H2/q;;;;-1;;+1;;;/t20-;15-;14-;;;;;;;/m000......./s1
InChIKeyJDXHHUKVPAPWGM-PIOGATSGSA-N
MW1661.74 g/mol
LogP14.68
Rot. Bonds20

About sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane

sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane (PubChem CID 158888359) has the molecular formula C79H119ClN21NaO5S5 and a molecular weight of 1661.74 g/mol. Its IUPAC name is sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane.

Molecular Properties

Compound Namesodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane
PubChem CID158888359
Molecular FormulaC79H119ClN21NaO5S5
Molecular Weight1661.74 g/mol
Exact Mass1659.79
IUPAC Namesodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane
SMILESC.C[O-].Cc1c(N)cnn1C(C)C.Cc1c(Nc2nc(N[C@@H](C)C3CCCCC3)c3cc[nH]c3n2)cnn1C(C)C.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CCCCC4)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CCCCC4)nc(Nc4cnn(C(C)C)c4C)nc32)cc1.S.S.S.[Na+]
InChIInChI=1S/C28H37N7O2S.C21H25ClN4O2S.C21H31N7.C7H13N3.CH3O.CH4.Na.3H2S/c1-18(2)35-21(5)25(17-29-35)31-28-32-26(30-20(4)22-9-7-6-8-10-22)24-15-16-34(27(24)33-28)38(36,37)23-13-11-19(3)12-14-23;1-14-8-10-17(11-9-14)29(27,28)26-13-12-18-19(24-21(22)25-20(18)26)23-15(2)16-6-4-3-5-7-16;1-13(2)28-15(4)18(12-23-28)25-21-26-19-17(10-11-22-19)20(27-21)24-14(3)16-8-6-5-7-9-16;1-5(2)10-6(3)7(8)4-9-10;1-2;;;;;/h11-18,20,22H,6-10H2,1-5H3,(H2,30,31,32,33);8-13,15-16H,3-7H2,1-2H3,(H,23,24,25);10-14,16H,5-9H2,1-4H3,(H3,22,24,25,26,27);4-5H,8H2,1-3H3;1H3;1H4;;3*1H2/q;;;;-1;;+1;;;/t20-;15-;14-;;;;;;;/m000......./s1
InChIKeyJDXHHUKVPAPWGM-PIOGATSGSA-N
XLogP14.68
TPSA333.96 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001661.74
LogP ≤ 514.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane?
The IUPAC name of sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane (CID 158888359) is sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane.
What is the SMILES notation for sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane?
The canonical SMILES for sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane is C.C[O-].Cc1c(N)cnn1C(C)C.Cc1c(Nc2nc(N[C@@H](C)C3CCCCC3)c3cc[nH]c3n2)cnn1C(C)C.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CCCCC4)nc(Cl)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CCCCC4)nc(Nc4cnn(C(C)C)c4C)nc32)cc1.S.S.S.[Na+].
What is the InChIKey of sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane?
The InChIKey is JDXHHUKVPAPWGM-PIOGATSGSA-N. The full InChI is InChI=1S/C28H37N7O2S.C21H25ClN4O2S.C21H31N7.C7H13N3.CH3O.CH4.Na.3H2S/c1-18(2)35-21(5)25(17-29-35)31-28-32-26(30-20(4)22-9-7-6-8-10-22)24-15-16-34(27(24)33-28)38(36,37)23-13-11-19(3)12-14-23;1-14-8-10-17(11-9-14)29(27,28)26-13-12-18-19(24-21(22)25-20(18)26)23-15(2)16-6-4-3-5-7-16;1-13(2)28-15(4)18(12-23-28)25-21-26-19-17(10-11-22-19)20(27-21)24-14(3)16-8-6-5-7-9-16;1-5(2)10-6(3)7(8)4-9-10;1-2;;;;;/h11-18,20,22H,6-10H2,1-5H3,(H2,30,31,32,33);8-13,15-16H,3-7H2,1-2H3,(H,23,24,25);10-14,16H,5-9H2,1-4H3,(H3,22,24,25,26,27);4-5H,8H2,1-3H3;1H3;1H4;;3*1H2/q;;;;-1;;+1;;;/t20-;15-;14-;;;;;;;/m000......./s1.
What are the key properties of sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane?
sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane has a molecular weight of 1661.74 g/mol, XLogP of 14.68, 20 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclohexylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane;methanolate;5-methyl-1-propan-2-ylpyrazol-4-amine;sulfane is sourced from PubChem (CID 158888359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).