3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

C28H33N7O3S — CID 91407823

About 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 91407823) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• PubChem CID: 91407823
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)C(CCC(=O)CN(C)C)CCC2
• InChI: InChI=1S/C28H33N7O3S/c1-35(2)15-18(36)8-7-16-5-4-6-17-13-23(38-3)22(14-20(16)17)32-28-33-26-19(9-11-30-26)27(34-28)31-21-10-12-39-24(21)25(29)37/h9-14,16H,4-8,15H2,1-3H3,(H2,29,37)(H3,30,31,32,33,34)
• InChIKey: KOVDSAHVTZVCQP-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 138.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The IUPAC name of 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 91407823) is 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

What is the SMILES notation for 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The canonical SMILES for 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)C(CCC(=O)CN(C)C)CCC2.

What is the InChIKey of 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The InChIKey is KOVDSAHVTZVCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-35(2)15-18(36)8-7-16-5-4-6-17-13-23(38-3)22(14-20(16)17)32-28-33-26-19(9-11-30-26)27(34-28)31-21-10-12-39-24(21)25(29)37/h9-14,16H,4-8,15H2,1-3H3,(H2,29,37)(H3,30,31,32,33,34).

What are the key properties of 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 547.69 g/mol, XLogP of 4.94, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[8-[4-(dimethylamino)-3-oxobutyl]-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 91407823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).