2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

C29H31N7O3S — CID 69188870

About 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (PubChem CID 69188870) has the molecular formula C29H31N7O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

• Compound Name: 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
• PubChem CID: 69188870
• Molecular Formula: C29H31N7O3S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.22
• IUPAC Name: 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
• SMILES: COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CN5CCC[C@H]5c5nccs5)c4)cc3c2cc1OC
• InChI: InChI=1S/C29H31N7O3S/c1-37-26-10-21-20-9-23(35-28(31)22(20)14-34-24(21)11-27(26)38-2)17-8-19(13-32-12-17)39-16-18(30)15-36-6-3-4-25(36)29-33-5-7-40-29/h5,7-14,18,25H,3-4,6,15-16,30H2,1-2H3,(H2,31,35)/t18-,25-/m0/s1
• InChIKey: HGGIDQLUKIOIDW-BVZFJXPGSA-N
• XLogP: 4.44
• TPSA: 134.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

The IUPAC name of 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (CID 69188870) is 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

What is the SMILES notation for 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

The canonical SMILES for 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CN5CCC[C@H]5c5nccs5)c4)cc3c2cc1OC.

What is the InChIKey of 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

The InChIKey is HGGIDQLUKIOIDW-BVZFJXPGSA-N. The full InChI is InChI=1S/C29H31N7O3S/c1-37-26-10-21-20-9-23(35-28(31)22(20)14-34-24(21)11-27(26)38-2)17-8-19(13-32-12-17)39-16-18(30)15-36-6-3-4-25(36)29-33-5-7-40-29/h5,7-14,18,25H,3-4,6,15-16,30H2,1-2H3,(H2,31,35)/t18-,25-/m0/s1.

What are the key properties of 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine has a molecular weight of 557.68 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2S)-2-amino-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 69188870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).