N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide

C30H31ClN10O — CID 166048256

About N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide

N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 166048256) has the molecular formula C30H31ClN10O and a molecular weight of 583.10 g/mol. Its IUPAC name is N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 166048256
• Molecular Formula: C30H31ClN10O
• Molecular Weight: 583.10 g/mol
• Exact Mass: 582.24
• IUPAC Name: N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
• SMILES: Cc1nc(N2CCC(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)C2)c2ccc(NC(=O)C=CCN(C)C)cc2n1
• InChI: InChI=1S/C30H31ClN10O/c1-19-34-25-15-20(36-27(42)8-6-12-39(2)3)9-10-22(25)29(35-19)40-14-11-21(18-40)37-30-32-17-24(31)28(38-30)23-16-33-41-13-5-4-7-26(23)41/h4-10,13,15-17,21H,11-12,14,18H2,1-3H3,(H,36,42)(H,32,37,38)
• InChIKey: HUHOBXVPQKECOF-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 116.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.10
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide (CID 166048256) is N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide is Cc1nc(N2CCC(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)C2)c2ccc(NC(=O)C=CCN(C)C)cc2n1.

What is the InChIKey of N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is HUHOBXVPQKECOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN10O/c1-19-34-25-15-20(36-27(42)8-6-12-39(2)3)9-10-22(25)29(35-19)40-14-11-21(18-40)37-30-32-17-24(31)28(38-30)23-16-33-41-13-5-4-7-26(23)41/h4-10,13,15-17,21H,11-12,14,18H2,1-3H3,(H,36,42)(H,32,37,38).

What are the key properties of N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide?

N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 583.10 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 166048256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).