3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine

C24H27ClN8O — CID 154245636

About 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine

3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine (PubChem CID 154245636) has the molecular formula C24H27ClN8O and a molecular weight of 478.99 g/mol. Its IUPAC name is 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine
• PubChem CID: 154245636
• Molecular Formula: C24H27ClN8O
• Molecular Weight: 478.99 g/mol
• Exact Mass: 478.20
• IUPAC Name: 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine
• SMILES: COc1cc(N2CC[C@H](N(C)C)C2)c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)cc1N
• InChI: InChI=1S/C24H27ClN8O/c1-31(2)15-7-9-32(14-15)21-11-22(34-3)18(26)10-19(21)29-24-27-13-17(25)23(30-24)16-12-28-33-8-5-4-6-20(16)33/h4-6,8,10-13,15H,7,9,14,26H2,1-3H3,(H,27,29,30)/t15-/m0/s1
• InChIKey: YMJFWBKBOUUWIL-HNNXBMFYSA-N
• XLogP: 3.92
• TPSA: 96.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.99
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine?

The IUPAC name of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine (CID 154245636) is 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine.

What is the SMILES notation for 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine?

The canonical SMILES for 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine is COc1cc(N2CC[C@H](N(C)C)C2)c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)cc1N.

What is the InChIKey of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine?

The InChIKey is YMJFWBKBOUUWIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27ClN8O/c1-31(2)15-7-9-32(14-15)21-11-22(34-3)18(26)10-19(21)29-24-27-13-17(25)23(30-24)16-12-28-33-8-5-4-6-20(16)33/h4-6,8,10-13,15H,7,9,14,26H2,1-3H3,(H,27,29,30)/t15-/m0/s1.

What are the key properties of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine?

3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine has a molecular weight of 478.99 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-methoxybenzene-1,3-diamine is sourced from PubChem (CID 154245636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).