N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

C29H36N8O2 — CID 123660643

About N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 123660643) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• PubChem CID: 123660643
• Molecular Formula: C29H36N8O2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.30
• IUPAC Name: N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• SMILES: C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1NC1CC1)N(C)C(=O)C=CCN(C)C
• InChI: InChI=1S/C29H36N8O2/c1-21(37(4)26(38)10-8-18-36(2)3)28(39)31-17-7-5-6-9-23-20-32-29(35-27(23)33-24-15-16-24)34-25-13-11-22(19-30)12-14-25/h8,10-14,20-21,24H,5,7,15-18H2,1-4H3,(H,31,39)(H2,32,33,34,35)/t21-/m0/s1
• InChIKey: NHEOYXUQPNRWTP-NRFANRHFSA-N
• XLogP: 2.88
• TPSA: 126.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	2.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The IUPAC name of N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 123660643) is N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

What is the SMILES notation for N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The canonical SMILES for N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1NC1CC1)N(C)C(=O)C=CCN(C)C.

What is the InChIKey of N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The InChIKey is NHEOYXUQPNRWTP-NRFANRHFSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-21(37(4)26(38)10-8-18-36(2)3)28(39)31-17-7-5-6-9-23-20-32-29(35-27(23)33-24-15-16-24)34-25-13-11-22(19-30)12-14-25/h8,10-14,20-21,24H,5,7,15-18H2,1-4H3,(H,31,39)(H2,32,33,34,35)/t21-/m0/s1.

What are the key properties of N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 528.66 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 123660643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).