2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide

C30H28N10O3 — CID 24767923

About 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide

2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (PubChem CID 24767923) has the molecular formula C30H28N10O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
• PubChem CID: 24767923
• Molecular Formula: C30H28N10O3
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.23
• IUPAC Name: 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
• SMILES: COc1ccc(Nc2nc(Nc3ccc4ncccc4c3)nc(NC(Cc3c[nH]c4ncccc34)C(N)=O)n2)cc1OC
• InChI: InChI=1S/C30H28N10O3/c1-42-24-10-8-20(15-25(24)43-2)36-29-38-28(35-19-7-9-22-17(13-19)5-3-11-32-22)39-30(40-29)37-23(26(31)41)14-18-16-34-27-21(18)6-4-12-33-27/h3-13,15-16,23H,14H2,1-2H3,(H2,31,41)(H,33,34)(H3,35,36,37,38,39,40)
• InChIKey: PMUQMQVIFPSVBI-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 177.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?

The IUPAC name of 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (CID 24767923) is 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide.

What is the SMILES notation for 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?

The canonical SMILES for 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide is COc1ccc(Nc2nc(Nc3ccc4ncccc4c3)nc(NC(Cc3c[nH]c4ncccc34)C(N)=O)n2)cc1OC.

What is the InChIKey of 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?

The InChIKey is PMUQMQVIFPSVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N10O3/c1-42-24-10-8-20(15-25(24)43-2)36-29-38-28(35-19-7-9-22-17(13-19)5-3-11-32-22)39-30(40-29)37-23(26(31)41)14-18-16-34-27-21(18)6-4-12-33-27/h3-13,15-16,23H,14H2,1-2H3,(H2,31,41)(H,33,34)(H3,35,36,37,38,39,40).

What are the key properties of 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?

2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide has a molecular weight of 576.62 g/mol, XLogP of 4.31, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dimethoxyanilino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide is sourced from PubChem (CID 24767923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).