5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C83H90N18O13S — CID 158546762

About 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 158546762) has the molecular formula C83H90N18O13S and a molecular weight of 1579.81 g/mol. Its IUPAC name is 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 158546762
• Molecular Formula: C83H90N18O13S
• Molecular Weight: 1579.81 g/mol
• Exact Mass: 1578.67
• IUPAC Name: 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: C=S(C)(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4C)nc(OC4CCOCC4)c23)cc1.CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)N(C)C)cc4C)nc(OC4CCOCC4)c23)cn1.COc1cc(C(=O)NCCO)ccc1Nc1nc(OC(C)C)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
• InChI: InChI=1S/C28H31N7O4.C28H31N5O4S.C27H28N6O5/c1-16-13-17(27(37)35(3)4)5-7-21(16)32-28-33-24-23(26(34-28)39-19-9-11-38-12-10-19)20(15-31-24)18-6-8-22(30-14-18)25(36)29-2;1-17-15-19(26(34)29-2)7-10-23(17)31-28-32-25-24(27(33-28)37-20-11-13-36-14-12-20)22(16-30-25)18-5-8-21(9-6-18)38(3,4)35;1-14(2)37-26-23-18(16-5-7-20-22(11-16)38-15(3)30-20)13-29-24(23)32-27(33-26)31-19-8-6-17(12-21(19)36-4)25(35)28-9-10-34/h5-8,13-15,19H,9-12H2,1-4H3,(H,29,36)(H2,31,32,33,34);5-10,15-16,20H,3,11-14H2,1-2,4H3,(H,29,34)(H2,30,31,32,33);5-8,11-14,34H,9-10H2,1-4H3,(H,28,35)(H2,29,31,32,33)
• InChIKey: HPFBZHZVFIVLMN-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 400.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1579.81
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 158546762) is 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is C=S(C)(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4C)nc(OC4CCOCC4)c23)cc1.CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)N(C)C)cc4C)nc(OC4CCOCC4)c23)cn1.COc1cc(C(=O)NCCO)ccc1Nc1nc(OC(C)C)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.

What is the InChIKey of 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is HPFBZHZVFIVLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4.C28H31N5O4S.C27H28N6O5/c1-16-13-17(27(37)35(3)4)5-7-21(16)32-28-33-24-23(26(34-28)39-19-9-11-38-12-10-19)20(15-31-24)18-6-8-22(30-14-18)25(36)29-2;1-17-15-19(26(34)29-2)7-10-23(17)31-28-32-25-24(27(33-28)37-20-11-13-36-14-12-20)22(16-30-25)18-5-8-21(9-6-18)38(3,4)35;1-14(2)37-26-23-18(16-5-7-20-22(11-16)38-15(3)30-20)13-29-24(23)32-27(33-26)31-19-8-6-17(12-21(19)36-4)25(35)28-9-10-34/h5-8,13-15,19H,9-12H2,1-4H3,(H,29,36)(H2,31,32,33,34);5-10,15-16,20H,3,11-14H2,1-2,4H3,(H,29,34)(H2,30,31,32,33);5-8,11-14,34H,9-10H2,1-4H3,(H,28,35)(H2,29,31,32,33).

What are the key properties of 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 1579.81 g/mol, XLogP of 12.33, 23 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(dimethylcarbamoyl)-2-methylanilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide;N,3-dimethyl-4-[[5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(2-hydroxyethyl)-3-methoxy-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158546762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).