N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide

C42H48N16O3S2 — CID 145257090

About N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide

N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 145257090) has the molecular formula C42H48N16O3S2 and a molecular weight of 889.09 g/mol. Its IUPAC name is N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• PubChem CID: 145257090
• Molecular Formula: C42H48N16O3S2
• Molecular Weight: 889.09 g/mol
• Exact Mass: 888.35
• IUPAC Name: N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
• SMILES: Cc1cc(N(c2nc(N(C)C3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)C2CC(Nc3nc(Nc4cc(C(=O)N(C)C)cs4)nc4ccn(-c5cnn(C)c5)c34)CCO2)sn1
• InChI: InChI=1S/C42H48N16O3S2/c1-25-17-35(63-51-25)58(42-47-32-8-13-57(30-21-44-54(5)23-30)37(32)39(50-42)55(6)28-10-14-60-15-11-28)34-19-27(9-16-61-34)45-38-36-31(7-12-56(36)29-20-43-53(4)22-29)46-41(49-38)48-33-18-26(24-62-33)40(59)52(2)3/h7-8,12-13,17-18,20-24,27-28,34H,9-11,14-16,19H2,1-6H3,(H2,45,46,48,49)
• InChIKey: QSMFHIUKCKCSPU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 179.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.09
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The IUPAC name of N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (CID 145257090) is N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

What is the SMILES notation for N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The canonical SMILES for N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is Cc1cc(N(c2nc(N(C)C3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)C2CC(Nc3nc(Nc4cc(C(=O)N(C)C)cs4)nc4ccn(-c5cnn(C)c5)c34)CCO2)sn1.

What is the InChIKey of N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

The InChIKey is QSMFHIUKCKCSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N16O3S2/c1-25-17-35(63-51-25)58(42-47-32-8-13-57(30-21-44-54(5)23-30)37(32)39(50-42)55(6)28-10-14-60-15-11-28)34-19-27(9-16-61-34)45-38-36-31(7-12-56(36)29-20-43-53(4)22-29)46-41(49-38)48-33-18-26(24-62-33)40(59)52(2)3/h7-8,12-13,17-18,20-24,27-28,34H,9-11,14-16,19H2,1-6H3,(H2,45,46,48,49).

What are the key properties of N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?

N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide has a molecular weight of 889.09 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-5-[[4-[[2-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 145257090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).