(2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide

C30H40N8O — CID 122500035

About (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide

(2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide (PubChem CID 122500035) has the molecular formula C30H40N8O and a molecular weight of 528.71 g/mol. Its IUPAC name is (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide
• PubChem CID: 122500035
• Molecular Formula: C30H40N8O
• Molecular Weight: 528.71 g/mol
• Exact Mass: 528.33
• IUPAC Name: (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide
• SMILES: C=C(/C=C/CN(C)C)N(C)[C@@H](C)C(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1NCCC
• InChI: InChI=1S/C30H40N8O/c1-7-18-32-28-26(22-34-30(36-28)35-27-16-14-25(21-31)15-17-27)13-9-8-10-19-33-29(39)24(3)38(6)23(2)12-11-20-37(4)5/h11-12,14-17,22,24H,2,7-8,10,18-20H2,1,3-6H3,(H,33,39)(H2,32,34,35,36)/b12-11+/t24-/m0/s1
• InChIKey: NILWHBBPNXSZBY-LCJITAHGSA-N
• XLogP: 4.11
• TPSA: 109.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.71
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide?

The IUPAC name of (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide (CID 122500035) is (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide.

What is the SMILES notation for (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide?

The canonical SMILES for (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide is C=C(/C=C/CN(C)C)N(C)[C@@H](C)C(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1NCCC.

What is the InChIKey of (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide?

The InChIKey is NILWHBBPNXSZBY-LCJITAHGSA-N. The full InChI is InChI=1S/C30H40N8O/c1-7-18-32-28-26(22-34-30(36-28)35-27-16-14-25(21-31)15-17-27)13-9-8-10-19-33-29(39)24(3)38(6)23(2)12-11-20-37(4)5/h11-12,14-17,22,24H,2,7-8,10,18-20H2,1,3-6H3,(H,33,39)(H2,32,34,35,36)/b12-11+/t24-/m0/s1.

What are the key properties of (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide?

(2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide has a molecular weight of 528.71 g/mol, XLogP of 4.11, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide is sourced from PubChem (CID 122500035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).