(3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone

C33H42N5O3PS — CID 166720324

About (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone

(3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone (PubChem CID 166720324) has the molecular formula C33H42N5O3PS and a molecular weight of 619.77 g/mol. Its IUPAC name is (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone.

Molecular Properties

• Compound Name: (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone
• PubChem CID: 166720324
• Molecular Formula: C33H42N5O3PS
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.27
• IUPAC Name: (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone
• SMILES: COc1cc(C(=O)N2CC(C)C(N)P2C)cc2sc(-c3cc4ccc(N5CCC(OC)CC5)nc4n3CC3CC3)c(C)c12
• InChI: InChI=1S/C33H42N5O3PS/c1-19-17-38(42(5)31(19)34)33(39)23-15-26(41-4)29-20(2)30(43-27(29)16-23)25-14-22-8-9-28(36-12-10-24(40-3)11-13-36)35-32(22)37(25)18-21-6-7-21/h8-9,14-16,19,21,24,31H,6-7,10-13,17-18,34H2,1-5H3
• InChIKey: PNMIFFBEGDLILE-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

The IUPAC name of (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone (CID 166720324) is (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone.

What is the SMILES notation for (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

The canonical SMILES for (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone is COc1cc(C(=O)N2CC(C)C(N)P2C)cc2sc(-c3cc4ccc(N5CCC(OC)CC5)nc4n3CC3CC3)c(C)c12.

What is the InChIKey of (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

The InChIKey is PNMIFFBEGDLILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N5O3PS/c1-19-17-38(42(5)31(19)34)33(39)23-15-26(41-4)29-20(2)30(43-27(29)16-23)25-14-22-8-9-28(36-12-10-24(40-3)11-13-36)35-32(22)37(25)18-21-6-7-21/h8-9,14-16,19,21,24,31H,6-7,10-13,17-18,34H2,1-5H3.

What are the key properties of (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone?

(3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone has a molecular weight of 619.77 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2,4-dimethylazaphospholidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone is sourced from PubChem (CID 166720324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).