1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane

C111H114ClN29O6S — CID 158634338

About 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane

1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane (PubChem CID 158634338) has the molecular formula C111H114ClN29O6S and a molecular weight of 2017.85 g/mol. Its IUPAC name is 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane
• PubChem CID: 158634338
• Molecular Formula: C111H114ClN29O6S
• Molecular Weight: 2017.85 g/mol
• Exact Mass: 2015.89
• IUPAC Name: 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane
• SMILES: C=C1COc2ccc(CNC(=O)c3cc(-n4cc(-c5ccc(C)cc5)cn4)ncn3)cc2C1.CC(Nc1cccc(-n2cc(N3CC4CC3CN4)cn2)c1)c1ccccc1.CCc1c(C(C)=O)cnn1-c1cc(Cl)nc(NCc2ccc(C)cc2)n1.CCc1cnn(-c2ccncc2NC(=O)c2ccnc(N3Cc4cc(C)c(C)cc4C3)n2)c1.Cc1cnn(-c2cc(Nc3cc4ccn(CCO)c(=O)c4c(C)n3)ncn2)c1.S
• InChI: InChI=1S/C26H23N5O2.C25H25N7O.C22H25N5.C19H20ClN5O.C19H19N7O2.H2S/c1-17-3-6-20(7-4-17)22-13-30-31(14-22)25-11-23(28-16-29-25)26(32)27-12-19-5-8-24-21(10-19)9-18(2)15-33-24;1-4-18-11-28-32(13-18)23-6-7-26-12-22(23)29-24(33)21-5-8-27-25(30-21)31-14-19-9-16(2)17(3)10-20(19)15-31;1-16(17-6-3-2-4-7-17)25-18-8-5-9-20(10-18)27-15-22(13-24-27)26-14-19-11-21(26)12-23-19;1-4-16-15(13(3)26)11-22-25(16)18-9-17(20)23-19(24-18)21-10-14-7-5-12(2)6-8-14;1-12-9-22-26(10-12)17-8-15(20-11-21-17)24-16-7-14-3-4-25(5-6-27)19(28)18(14)13(2)23-16;/h3-8,10-11,13-14,16H,2,9,12,15H2,1H3,(H,27,32);5-13H,4,14-15H2,1-3H3,(H,29,33);2-10,13,15-16,19,21,23,25H,11-12,14H2,1H3;5-9,11H,4,10H2,1-3H3,(H,21,23,24);3-4,7-11,27H,5-6H2,1-2H3,(H,20,21,23,24);1H2
• InChIKey: HZOWARONMBCFEN-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 399.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2017.85
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane?

The IUPAC name of 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane (CID 158634338) is 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane.

What is the SMILES notation for 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane?

The canonical SMILES for 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane is C=C1COc2ccc(CNC(=O)c3cc(-n4cc(-c5ccc(C)cc5)cn4)ncn3)cc2C1.CC(Nc1cccc(-n2cc(N3CC4CC3CN4)cn2)c1)c1ccccc1.CCc1c(C(C)=O)cnn1-c1cc(Cl)nc(NCc2ccc(C)cc2)n1.CCc1cnn(-c2ccncc2NC(=O)c2ccnc(N3Cc4cc(C)c(C)cc4C3)n2)c1.Cc1cnn(-c2cc(Nc3cc4ccn(CCO)c(=O)c4c(C)n3)ncn2)c1.S.

What is the InChIKey of 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane?

The InChIKey is HZOWARONMBCFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2.C25H25N7O.C22H25N5.C19H20ClN5O.C19H19N7O2.H2S/c1-17-3-6-20(7-4-17)22-13-30-31(14-22)25-11-23(28-16-29-25)26(32)27-12-19-5-8-24-21(10-19)9-18(2)15-33-24;1-4-18-11-28-32(13-18)23-6-7-26-12-22(23)29-24(33)21-5-8-27-25(30-21)31-14-19-9-16(2)17(3)10-20(19)15-31;1-16(17-6-3-2-4-7-17)25-18-8-5-9-20(10-18)27-15-22(13-24-27)26-14-19-11-21(26)12-23-19;1-4-16-15(13(3)26)11-22-25(16)18-9-17(20)23-19(24-18)21-10-14-7-5-12(2)6-8-14;1-12-9-22-26(10-12)17-8-15(20-11-21-17)24-16-7-14-3-4-25(5-6-27)19(28)18(14)13(2)23-16;/h3-8,10-11,13-14,16H,2,9,12,15H2,1H3,(H,27,32);5-13H,4,14-15H2,1-3H3,(H,29,33);2-10,13,15-16,19,21,23,25H,11-12,14H2,1H3;5-9,11H,4,10H2,1-3H3,(H,21,23,24);3-4,7-11,27H,5-6H2,1-2H3,(H,20,21,23,24);1H2.

What are the key properties of 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane?

1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane has a molecular weight of 2017.85 g/mol, XLogP of 17.50, 26 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-chloro-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-5-ethylpyrazol-4-yl]ethanone;3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazol-1-yl]-N-(1-phenylethyl)aniline;2-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[4-(4-ethylpyrazol-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-(2-hydroxyethyl)-8-methyl-6-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one;N-[(3-methylidene-4H-chromen-6-yl)methyl]-6-[4-(4-methylphenyl)pyrazol-1-yl]pyrimidine-4-carboxamide;sulfane is sourced from PubChem (CID 158634338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).