3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide

C26H29N9O3 — CID 44581247

About 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide

3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide (PubChem CID 44581247) has the molecular formula C26H29N9O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide
• PubChem CID: 44581247
• Molecular Formula: C26H29N9O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cccnc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
• InChI: InChI=1S/C26H29N9O3/c1-34(2)14-21(36)35-11-5-6-15-12-20(38-3)18(13-19(15)35)31-26-32-24-16(8-10-29-24)25(33-26)30-17-7-4-9-28-22(17)23(27)37/h4,7-10,12-13H,5-6,11,14H2,1-3H3,(H2,27,37)(H3,29,30,31,32,33)
• InChIKey: AQMKAWXXYOROQF-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 154.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide?

The IUPAC name of 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide (CID 44581247) is 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide?

The canonical SMILES for 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide is COc1cc2c(cc1Nc1nc(Nc3cccnc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2.

What is the InChIKey of 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide?

The InChIKey is AQMKAWXXYOROQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3/c1-34(2)14-21(36)35-11-5-6-15-12-20(38-3)18(13-19(15)35)31-26-32-24-16(8-10-29-24)25(33-26)30-17-7-4-9-28-22(17)23(27)37/h4,7-10,12-13H,5-6,11,14H2,1-3H3,(H2,27,37)(H3,29,30,31,32,33).

What are the key properties of 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide?

3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 2.79, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 44581247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).