3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

C26H31N7O2S — CID 44581220

About 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 44581220) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• PubChem CID: 44581220
• Molecular Formula: C26H31N7O2S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• SMILES: CCCN1CCC(c2ccc(Nc3nc(Nc4ccsc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
• InChI: InChI=1S/C26H31N7O2S/c1-3-11-33-12-7-16(8-13-33)17-4-5-19(21(15-17)35-2)30-26-31-24-18(6-10-28-24)25(32-26)29-20-9-14-36-22(20)23(27)34/h4-6,9-10,14-16H,3,7-8,11-13H2,1-2H3,(H2,27,34)(H3,28,29,30,31,32)
• InChIKey: MMNHSQXMGMJMBM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 121.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The IUPAC name of 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 44581220) is 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

What is the SMILES notation for 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The canonical SMILES for 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is CCCN1CCC(c2ccc(Nc3nc(Nc4ccsc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1.

What is the InChIKey of 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The InChIKey is MMNHSQXMGMJMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-3-11-33-12-7-16(8-13-33)17-4-5-19(21(15-17)35-2)30-26-31-24-18(6-10-28-24)25(32-26)29-20-9-14-36-22(20)23(27)34/h4-6,9-10,14-16H,3,7-8,11-13H2,1-2H3,(H2,27,34)(H3,28,29,30,31,32).

What are the key properties of 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 505.65 g/mol, XLogP of 5.20, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 44581220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).