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

C22H25N7O3S — CID 135129310

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

N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (PubChem CID 135129310) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
• PubChem CID: 135129310
• Molecular Formula: C22H25N7O3S
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.17
• IUPAC Name: N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
• SMILES: CN(C)C(=O)c1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
• InChI: InChI=1S/C22H25N7O3S/c1-27(2)21(30)18-10-14(13-33-18)24-22-25-17-4-7-29(15-11-23-28(3)12-15)19(17)20(26-22)32-16-5-8-31-9-6-16/h4,7,10-13,16H,5-6,8-9H2,1-3H3,(H,24,25,26)
• InChIKey: YWRCYQREHHNECZ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (CID 135129310) is N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.

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

The canonical SMILES for N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is CN(C)C(=O)c1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1.

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

The InChIKey is YWRCYQREHHNECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-27(2)21(30)18-10-14(13-33-18)24-22-25-17-4-7-29(15-11-23-28(3)12-15)19(17)20(26-22)32-16-5-8-31-9-6-16/h4,7,10-13,16H,5-6,8-9H2,1-3H3,(H,24,25,26).

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

N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 135129310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).