(2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide

C28H42N8O2 — CID 163968937

About (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide

(2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide (PubChem CID 163968937) has the molecular formula C28H42N8O2 and a molecular weight of 522.70 g/mol. Its IUPAC name is (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
• PubChem CID: 163968937
• Molecular Formula: C28H42N8O2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.34
• IUPAC Name: (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
• SMILES: CCCNc1nc(Nc2ccc(C)nc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(O)/C=C/CN(C)C
• InChI: InChI=1S/C28H42N8O2/c1-7-16-29-26-23(19-32-28(34-26)33-24-15-14-21(2)31-20-24)12-9-8-10-17-30-27(38)22(3)36(6)25(37)13-11-18-35(4)5/h11,13-15,19-20,22,25,37H,7-8,10,16-18H2,1-6H3,(H,30,38)(H2,29,32,33,34)/b13-11+/t22-,25?/m0/s1
• InChIKey: SOHCMXOCDJLHQD-NAQGIECBSA-N
• XLogP: 2.75
• TPSA: 118.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?

The IUPAC name of (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide (CID 163968937) is (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide.

What is the SMILES notation for (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?

The canonical SMILES for (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide is CCCNc1nc(Nc2ccc(C)nc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(O)/C=C/CN(C)C.

What is the InChIKey of (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?

The InChIKey is SOHCMXOCDJLHQD-NAQGIECBSA-N. The full InChI is InChI=1S/C28H42N8O2/c1-7-16-29-26-23(19-32-28(34-26)33-24-15-14-21(2)31-20-24)12-9-8-10-17-30-27(38)22(3)36(6)25(37)13-11-18-35(4)5/h11,13-15,19-20,22,25,37H,7-8,10,16-18H2,1-6H3,(H,30,38)(H2,29,32,33,34)/b13-11+/t22-,25?/m0/s1.

What are the key properties of (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?

(2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide has a molecular weight of 522.70 g/mol, XLogP of 2.75, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide is sourced from PubChem (CID 163968937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).