2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

C28H34N8O2 — CID 59441697

About 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 59441697) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 59441697
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12
• InChI: InChI=1S/C28H34N8O2/c1-18(2)35-13-15-36(16-14-35)19-9-10-23(24(17-19)38-4)32-28-33-25-21(11-12-30-25)26(34-28)31-22-8-6-5-7-20(22)27(37)29-3/h5-12,17-18H,13-16H2,1-4H3,(H,29,37)(H3,30,31,32,33,34)
• InChIKey: YJJNXPVYYJJMPX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 110.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 59441697) is 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12.

What is the InChIKey of 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is YJJNXPVYYJJMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-18(2)35-13-15-36(16-14-35)19-9-10-23(24(17-19)38-4)32-28-33-25-21(11-12-30-25)26(34-28)31-22-8-6-5-7-20(22)27(37)29-3/h5-12,17-18H,13-16H2,1-4H3,(H,29,37)(H3,30,31,32,33,34).

What are the key properties of 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 514.63 g/mol, XLogP of 4.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 59441697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).