5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide

C42H48N16O4S2 — CID 145257131

About 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide

5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide (PubChem CID 145257131) has the molecular formula C42H48N16O4S2 and a molecular weight of 905.09 g/mol. Its IUPAC name is 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide
• PubChem CID: 145257131
• Molecular Formula: C42H48N16O4S2
• Molecular Weight: 905.09 g/mol
• Exact Mass: 904.35
• IUPAC Name: 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide
• SMILES: CNC(=O)c1csc(Nc2nc(NC3CCOC(N(c4csc(C(O)NC)c4)c4nc(NC5CCOCC5)c5c(ccn5-c5cnn(C)c5)n4)C3)c3c(ccn3-c3cnn(C)c3)n2)c1
• InChI: InChI=1S/C42H48N16O4S2/c1-43-39(59)24-15-33(64-22-24)51-41-49-30-5-10-56(28-18-45-54(3)20-28)35(30)37(52-41)48-26-9-14-62-34(16-26)58(27-17-32(63-23-27)40(60)44-2)42-50-31-6-11-57(29-19-46-55(4)21-29)36(31)38(53-42)47-25-7-12-61-13-8-25/h5-6,10-11,15,17-23,25-26,34,40,44,60H,7-9,12-14,16H2,1-4H3,(H,43,59)(H,47,50,53)(H2,48,49,51,52)
• InChIKey: QDYOPFKYDFXDGD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 216.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	905.09
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide?

The IUPAC name of 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide (CID 145257131) is 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide.

What is the SMILES notation for 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide?

The canonical SMILES for 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide is CNC(=O)c1csc(Nc2nc(NC3CCOC(N(c4csc(C(O)NC)c4)c4nc(NC5CCOCC5)c5c(ccn5-c5cnn(C)c5)n4)C3)c3c(ccn3-c3cnn(C)c3)n2)c1.

What is the InChIKey of 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide?

The InChIKey is QDYOPFKYDFXDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N16O4S2/c1-43-39(59)24-15-33(64-22-24)51-41-49-30-5-10-56(28-18-45-54(3)20-28)35(30)37(52-41)48-26-9-14-62-34(16-26)58(27-17-32(63-23-27)40(60)44-2)42-50-31-6-11-57(29-19-46-55(4)21-29)36(31)38(53-42)47-25-7-12-61-13-8-25/h5-6,10-11,15,17-23,25-26,34,40,44,60H,7-9,12-14,16H2,1-4H3,(H,43,59)(H,47,50,53)(H2,48,49,51,52).

What are the key properties of 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide?

5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide has a molecular weight of 905.09 g/mol, XLogP of 5.40, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2-[[5-[hydroxy(methylamino)methyl]thiophen-3-yl]-[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 145257131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).