4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

C29H42N8O4 — CID 123490766

About 4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 123490766) has the molecular formula C29H42N8O4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 123490766
• Molecular Formula: C29H42N8O4
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.33
• IUPAC Name: 4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• SMILES: COCCCNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C
• InChI: InChI=1S/C29H42N8O4/c1-22(37(4)26(38)13-10-18-36(2)3)28(39)32-15-9-7-8-12-23-21-33-29(35-27(23)31-16-11-19-40-5)34-24-14-17-30-25(20-24)41-6/h10,13-14,17,20-22H,7,9,11,15-16,18-19H2,1-6H3,(H,32,39)(H2,30,31,33,34,35)/t22-/m0/s1
• InChIKey: FKZCITIZALLMOU-QFIPXVFZSA-N
• XLogP: 2.28
• TPSA: 133.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of 4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 123490766) is 4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]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-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for 4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is COCCCNc1nc(Nc2ccnc(OC)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-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The InChIKey is FKZCITIZALLMOU-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H42N8O4/c1-22(37(4)26(38)13-10-18-36(2)3)28(39)32-15-9-7-8-12-23-21-33-29(35-27(23)31-16-11-19-40-5)34-24-14-17-30-25(20-24)41-6/h10,13-14,17,20-22H,7,9,11,15-16,18-19H2,1-6H3,(H,32,39)(H2,30,31,33,34,35)/t22-/m0/s1.

What are the key properties of 4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 566.71 g/mol, XLogP of 2.28, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 123490766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).