3-[[2-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

C27H33N7O2S — CID 45380814

About 3-[[2-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 45380814) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is 3-[[2-[2-methoxy-5-methyl-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-5-methyl-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• PubChem CID: 45380814
• Molecular Formula: C27H33N7O2S
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.24
• IUPAC Name: 3-[[2-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• SMILES: CCCN1CCC(c2cc(OC)c(Nc3nc(Nc4ccsc4C(N)=O)c4cc[nH]c4n3)cc2C)CC1
• InChI: InChI=1S/C27H33N7O2S/c1-4-10-34-11-6-17(7-12-34)19-15-22(36-3)21(14-16(19)2)31-27-32-25-18(5-9-29-25)26(33-27)30-20-8-13-37-23(20)24(28)35/h5,8-9,13-15,17H,4,6-7,10-12H2,1-3H3,(H2,28,35)(H3,29,30,31,32,33)
• InChIKey: OAIKNRDDHUTAFI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 121.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methoxy-5-methyl-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-5-methyl-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 45380814) is 3-[[2-[2-methoxy-5-methyl-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-5-methyl-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-5-methyl-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is CCCN1CCC(c2cc(OC)c(Nc3nc(Nc4ccsc4C(N)=O)c4cc[nH]c4n3)cc2C)CC1.

What is the InChIKey of 3-[[2-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The InChIKey is OAIKNRDDHUTAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-4-10-34-11-6-17(7-12-34)19-15-22(36-3)21(14-16(19)2)31-27-32-25-18(5-9-29-25)26(33-27)30-20-8-13-37-23(20)24(28)35/h5,8-9,13-15,17H,4,6-7,10-12H2,1-3H3,(H2,28,35)(H3,29,30,31,32,33).

What are the key properties of 3-[[2-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

3-[[2-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 519.68 g/mol, XLogP of 5.51, 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-5-methyl-4-(1-propylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 45380814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).