4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C96H121N19O9S3 — CID 158924660

About 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 158924660) has the molecular formula C96H121N19O9S3 and a molecular weight of 1781.35 g/mol. Its IUPAC name is 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 158924660
• Molecular Formula: C96H121N19O9S3
• Molecular Weight: 1781.35 g/mol
• Exact Mass: 1779.88
• IUPAC Name: 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: C=S(=O)(c1ccccc1Nc1nc(Nc2cc(C)c(C3CCN(C4CCN(C)CC4)CC3)cc2OC(C)C)nc2[nH]ccc12)C(C)C.Cc1cc(-c2cc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4n3)c(OC(C)C)cc2C)on1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCCN1
• InChI: InChI=1S/C37H51N7O2S.C30H38N6O3S.C29H32N6O4S/c1-24(2)46-33-23-30(27-13-20-44(21-14-27)28-15-18-43(6)19-16-28)26(5)22-32(33)40-37-41-35-29(12-17-38-35)36(42-37)39-31-10-8-9-11-34(31)47(7,45)25(3)4;1-18(2)39-26-17-22(23-10-8-9-14-31-23)20(5)16-25(26)34-30-35-28-21(13-15-32-28)29(36-30)33-24-11-6-7-12-27(24)40(37,38)19(3)4;1-16(2)38-25-13-18(5)21(24-14-19(6)35-39-24)15-23(25)32-29-33-27-20(11-12-30-27)28(34-29)31-22-9-7-8-10-26(22)40(36,37)17(3)4/h8-12,17,22-25,27-28H,7,13-16,18-21H2,1-6H3,(H3,38,39,40,41,42);6-7,11-13,15-19,23,31H,8-10,14H2,1-5H3,(H3,32,33,34,35,36);7-17H,1-6H3,(H3,30,31,32,33,34)
• InChIKey: JIGYCYRFBKPMFZ-UHFFFAOYSA-N
• XLogP: 20.52
• TPSA: 354.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.35
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 158924660) is 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C=S(=O)(c1ccccc1Nc1nc(Nc2cc(C)c(C3CCN(C4CCN(C)CC4)CC3)cc2OC(C)C)nc2[nH]ccc12)C(C)C.Cc1cc(-c2cc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4n3)c(OC(C)C)cc2C)on1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCCCN1.

What is the InChIKey of 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is JIGYCYRFBKPMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O2S.C30H38N6O3S.C29H32N6O4S/c1-24(2)46-33-23-30(27-13-20-44(21-14-27)28-15-18-43(6)19-16-28)26(5)22-32(33)40-37-41-35-29(12-17-38-35)36(42-37)39-31-10-8-9-11-34(31)47(7,45)25(3)4;1-18(2)39-26-17-22(23-10-8-9-14-31-23)20(5)16-25(26)34-30-35-28-21(13-15-32-28)29(36-30)33-24-11-6-7-12-27(24)40(37,38)19(3)4;1-16(2)38-25-13-18(5)21(24-14-19(6)35-39-24)15-23(25)32-29-33-27-20(11-12-30-27)28(34-29)31-22-9-7-8-10-26(22)40(36,37)17(3)4/h8-12,17,22-25,27-28H,7,13-16,18-21H2,1-6H3,(H3,38,39,40,41,42);6-7,11-13,15-19,23,31H,8-10,14H2,1-5H3,(H3,32,33,34,35,36);7-17H,1-6H3,(H3,30,31,32,33,34).

What are the key properties of 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 1781.35 g/mol, XLogP of 20.52, 28 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 158924660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).