N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone

C86H96Cl4N24O12S3 — CID 158362502

About N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone

N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone (PubChem CID 158362502) has the molecular formula C86H96Cl4N24O12S3 and a molecular weight of 1895.88 g/mol. Its IUPAC name is N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone
• PubChem CID: 158362502
• Molecular Formula: C86H96Cl4N24O12S3
• Molecular Weight: 1895.88 g/mol
• Exact Mass: 1892.56
• IUPAC Name: N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CC(N)C1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CNC4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CC(Nc2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C24H22Cl2N6O3S.C21H25N5O4S.C17H16Cl2N6O.C16H17N5O2S.C8H16N2O2/c1-15-2-4-20(5-3-15)36(34,35)32-7-6-21-23(28-14-29-24(21)32)30-19-12-31(13-19)22(33)11-27-18-9-16(25)8-17(26)10-18;1-14-5-7-16(8-6-14)31(28,29)26-10-9-17-18(22-13-23-19(17)26)24-15-11-25(12-15)20(27)30-21(2,3)4;18-10-3-11(19)5-12(4-10)21-6-15(26)25-7-13(8-25)24-17-14-1-2-20-16(14)22-9-23-17;1-11-2-4-13(5-3-11)24(22,23)21-7-6-14-15(18-10-19-16(14)21)20-12-8-17-9-12;1-8(2,3)12-7(11)10-4-6(9)5-10/h2-10,14,19,27H,11-13H2,1H3,(H,28,29,30);5-10,13,15H,11-12H2,1-4H3,(H,22,23,24);1-5,9,13,21H,6-8H2,(H2,20,22,23,24);2-7,10,12,17H,8-9H2,1H3,(H,18,19,20);6H,4-5,9H2,1-3H3
• InChIKey: GTQHWMDQLSGGJI-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 446.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1895.88
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone?

The IUPAC name of N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone (CID 158362502) is N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone.

What is the SMILES notation for N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone?

The canonical SMILES for N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone is CC(C)(C)OC(=O)N1CC(N)C1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CNC4)ncnc32)cc1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CC(Nc2ncnc3[nH]ccc23)C1.

What is the InChIKey of N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone?

The InChIKey is GTQHWMDQLSGGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O3S.C21H25N5O4S.C17H16Cl2N6O.C16H17N5O2S.C8H16N2O2/c1-15-2-4-20(5-3-15)36(34,35)32-7-6-21-23(28-14-29-24(21)32)30-19-12-31(13-19)22(33)11-27-18-9-16(25)8-17(26)10-18;1-14-5-7-16(8-6-14)31(28,29)26-10-9-17-18(22-13-23-19(17)26)24-15-11-25(12-15)20(27)30-21(2,3)4;18-10-3-11(19)5-12(4-10)21-6-15(26)25-7-13(8-25)24-17-14-1-2-20-16(14)22-9-23-17;1-11-2-4-13(5-3-11)24(22,23)21-7-6-14-15(18-10-19-16(14)21)20-12-8-17-9-12;1-8(2,3)12-7(11)10-4-6(9)5-10/h2-10,14,19,27H,11-13H2,1H3,(H,28,29,30);5-10,13,15H,11-12H2,1-4H3,(H,22,23,24);1-5,9,13,21H,6-8H2,(H2,20,22,23,24);2-7,10,12,17H,8-9H2,1H3,(H,18,19,20);6H,4-5,9H2,1-3H3.

What are the key properties of N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone?

N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone has a molecular weight of 1895.88 g/mol, XLogP of 11.95, 20 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)azetidin-1-yl]ethanone is sourced from PubChem (CID 158362502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).