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

C32H35FN8O2 — CID 123327666

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

N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoroanilino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 123327666) has the molecular formula C32H35FN8O2 and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoroanilino)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-(4-fluoroanilino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• PubChem CID: 123327666
• Molecular Formula: C32H35FN8O2
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.29
• IUPAC Name: N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoroanilino)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)nc1Nc1ccc(F)cc1)N(C)C(=O)C=CCN(C)C
• InChI: InChI=1S/C32H35FN8O2/c1-23(41(4)29(42)10-8-20-40(2)3)31(43)35-19-7-5-6-9-25-22-36-32(38-28-15-11-24(21-34)12-16-28)39-30(25)37-27-17-13-26(33)14-18-27/h8,10-18,22-23H,5,7,19-20H2,1-4H3,(H,35,43)(H2,36,37,38,39)/t23-/m0/s1
• InChIKey: YPQTYDVWUJAZEK-QHCPKHFHSA-N
• XLogP: 4.19
• TPSA: 126.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	4.19
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-(4-fluoroanilino)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-(4-fluoroanilino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 123327666) is N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoroanilino)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-(4-fluoroanilino)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-(4-fluoroanilino)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)nc1Nc1ccc(F)cc1)N(C)C(=O)C=CCN(C)C.

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

The InChIKey is YPQTYDVWUJAZEK-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H35FN8O2/c1-23(41(4)29(42)10-8-20-40(2)3)31(43)35-19-7-5-6-9-25-22-36-32(38-28-15-11-24(21-34)12-16-28)39-30(25)37-27-17-13-26(33)14-18-27/h8,10-18,22-23H,5,7,19-20H2,1-4H3,(H,35,43)(H2,36,37,38,39)/t23-/m0/s1.

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

N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoroanilino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 582.68 g/mol, XLogP of 4.19, 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-(4-fluoroanilino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 123327666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).