N-[(2S)-1-[[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

C31H40N8O2 — CID 123375209

About N-[(2S)-1-[[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

N-[(2S)-1-[[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 123375209) has the molecular formula C31H40N8O2 and a molecular weight of 556.72 g/mol. Its IUPAC name is N-[(2S)-1-[[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-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]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• PubChem CID: 123375209
• Molecular Formula: C31H40N8O2
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.33
• IUPAC Name: N-[(2S)-1-[[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• SMILES: C[C@@H](C(=O)NCCC(C)(C)C#Cc1cnc(Nc2ccc(C#N)cc2)nc1NC1CC1)N(C)C(=O)C=CCN(C)C
• InChI: InChI=1S/C31H40N8O2/c1-22(39(6)27(40)8-7-19-38(4)5)29(41)33-18-17-31(2,3)16-15-24-21-34-30(37-28(24)35-25-13-14-25)36-26-11-9-23(20-32)10-12-26/h7-12,21-22,25H,13-14,17-19H2,1-6H3,(H,33,41)(H2,34,35,36,37)/t22-/m0/s1
• InChIKey: VBXARKMFBFFJMK-QFIPXVFZSA-N
• XLogP: 3.51
• TPSA: 126.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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]-3,3-dimethylpent-4-ynyl]amino]-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]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 123375209) is N-[(2S)-1-[[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-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]-3,3-dimethylpent-4-ynyl]amino]-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]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is C[C@@H](C(=O)NCCC(C)(C)C#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]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The InChIKey is VBXARKMFBFFJMK-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H40N8O2/c1-22(39(6)27(40)8-7-19-38(4)5)29(41)33-18-17-31(2,3)16-15-24-21-34-30(37-28(24)35-25-13-14-25)36-26-11-9-23(20-32)10-12-26/h7-12,21-22,25H,13-14,17-19H2,1-6H3,(H,33,41)(H2,34,35,36,37)/t22-/m0/s1.

What are the key properties of N-[(2S)-1-[[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

N-[(2S)-1-[[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 556.72 g/mol, XLogP of 3.51, 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]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 123375209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).