4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

C31H44N10O3 — CID 123479678

About 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 123479678) has the molecular formula C31H44N10O3 and a molecular weight of 604.76 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 123479678
• Molecular Formula: C31H44N10O3
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.36
• IUPAC Name: 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• SMILES: CCCNc1nc(Nc2cnc3c(cnn3CCOC)c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C
• InChI: InChI=1S/C31H44N10O3/c1-7-14-32-28-24(12-9-8-10-15-33-30(43)23(2)40(5)27(42)13-11-16-39(3)4)20-35-31(38-28)37-26-19-25-21-36-41(17-18-44-6)29(25)34-22-26/h11,13,19-23H,7-8,10,14-18H2,1-6H3,(H,33,43)(H2,32,35,37,38)/t23-/m0/s1
• InChIKey: NEIDZGQUAMYCQZ-QHCPKHFHSA-N
• XLogP: 2.65
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 123479678) is 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is CCCNc1nc(Nc2cnc3c(cnn3CCOC)c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C.

What is the InChIKey of 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The InChIKey is NEIDZGQUAMYCQZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H44N10O3/c1-7-14-32-28-24(12-9-8-10-15-33-30(43)23(2)40(5)27(42)13-11-16-39(3)4)20-35-31(38-28)37-26-19-25-21-36-41(17-18-44-6)29(25)34-22-26/h11,13,19-23H,7-8,10,14-18H2,1-6H3,(H,33,43)(H2,32,35,37,38)/t23-/m0/s1.

What are the key properties of 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 604.76 g/mol, XLogP of 2.65, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 123479678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).