tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C77H90ClN15O13S3 — CID 159585906

About tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 159585906) has the molecular formula C77H90ClN15O13S3 and a molecular weight of 1565.31 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 159585906
• Molecular Formula: C77H90ClN15O13S3
• Molecular Weight: 1565.31 g/mol
• Exact Mass: 1563.57
• IUPAC Name: tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: C.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)nc2c1ccn2C(=O)OC(C)(C)C.COc1ccccc1N.COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1.COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C27H31N5O5S.C22H23N5O3S.C20H23ClN4O4S.C7H9NO.CH4/c1-17(2)38(34,35)22-14-10-8-12-20(22)28-23-18-15-16-32(26(33)37-27(3,4)5)24(18)31-25(30-23)29-19-11-7-9-13-21(19)36-6;1-14(2)31(28,29)19-11-7-5-9-17(19)24-21-15-12-13-23-20(15)26-22(27-21)25-16-8-4-6-10-18(16)30-3;1-12(2)30(27,28)15-9-7-6-8-14(15)22-16-13-10-11-25(17(13)24-18(21)23-16)19(26)29-20(3,4)5;1-9-7-5-3-2-4-6(7)8;/h7-17H,1-6H3,(H2,28,29,30,31);4-14H,1-3H3,(H3,23,24,25,26,27);6-12H,1-5H3,(H,22,23,24);2-5H,8H2,1H3;1H4
• InChIKey: MJPMZGYIIBRGIH-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 371.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1565.31
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 159585906) is tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)nc2c1ccn2C(=O)OC(C)(C)C.COc1ccccc1N.COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1.COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)OC(C)(C)C)c2n1.

What is the InChIKey of tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is MJPMZGYIIBRGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S.C22H23N5O3S.C20H23ClN4O4S.C7H9NO.CH4/c1-17(2)38(34,35)22-14-10-8-12-20(22)28-23-18-15-16-32(26(33)37-27(3,4)5)24(18)31-25(30-23)29-19-11-7-9-13-21(19)36-6;1-14(2)31(28,29)19-11-7-5-9-17(19)24-21-15-12-13-23-20(15)26-22(27-21)25-16-8-4-6-10-18(16)30-3;1-12(2)30(27,28)15-9-7-6-8-14(15)22-16-13-10-11-25(17(13)24-18(21)23-16)19(26)29-20(3,4)5;1-9-7-5-3-2-4-6(7)8;/h7-17H,1-6H3,(H2,28,29,30,31);4-14H,1-3H3,(H3,23,24,25,26,27);6-12H,1-5H3,(H,22,23,24);2-5H,8H2,1H3;1H4.

What are the key properties of tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 1565.31 g/mol, XLogP of 17.24, 19 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;2-methoxyaniline;2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 159585906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).