(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide

C29H40N8O3 — CID 90052837

About (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide

(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide (PubChem CID 90052837) has the molecular formula C29H40N8O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
• PubChem CID: 90052837
• Molecular Formula: C29H40N8O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.32
• IUPAC Name: (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
• SMILES: CCCNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C29H40N8O3/c1-5-15-31-27-22(21-33-29(35-27)34-23-14-17-30-25(20-23)40-4)11-7-6-8-16-32-28(39)24-12-9-19-37(24)26(38)13-10-18-36(2)3/h10,13-14,17,20-21,24H,5-6,8-9,12,15-16,18-19H2,1-4H3,(H,32,39)(H2,30,31,33,34,35)/b13-10+/t24-/m0/s1
• InChIKey: KLAHPWVJSOBXLX-MURVUTHMSA-N
• XLogP: 2.80
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide (CID 90052837) is (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide is CCCNc1nc(Nc2ccnc(OC)c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)/C=C/CN(C)C.

What is the InChIKey of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?

The InChIKey is KLAHPWVJSOBXLX-MURVUTHMSA-N. The full InChI is InChI=1S/C29H40N8O3/c1-5-15-31-27-22(21-33-29(35-27)34-23-14-17-30-25(20-23)40-4)11-7-6-8-16-32-28(39)24-12-9-19-37(24)26(38)13-10-18-36(2)3/h10,13-14,17,20-21,24H,5-6,8-9,12,15-16,18-19H2,1-4H3,(H,32,39)(H2,30,31,33,34,35)/b13-10+/t24-/m0/s1.

What are the key properties of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?

(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 2.80, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90052837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).