4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

C31H41FN8O3 — CID 123557012

About 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 123557012) has the molecular formula C31H41FN8O3 and a molecular weight of 592.72 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 123557012
• Molecular Formula: C31H41FN8O3
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.33
• IUPAC Name: 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• SMILES: C[C@@H](C(=O)N[C@H]1CCC[C@@H](C#Cc2cnc(Nc3ccnc(F)c3)nc2N2CCOCC2)C1)N(C)C(=O)C=CCN(C)C
• InChI: InChI=1S/C31H41FN8O3/c1-22(39(4)28(41)9-6-14-38(2)3)30(42)35-25-8-5-7-23(19-25)10-11-24-21-34-31(36-26-12-13-33-27(32)20-26)37-29(24)40-15-17-43-18-16-40/h6,9,12-13,20-23,25H,5,7-8,14-19H2,1-4H3,(H,35,42)(H,33,34,36,37)/t22-,23-,25-/m0/s1
• InChIKey: DSEUZOFFNWSLBR-LSQMVHIFSA-N
• XLogP: 2.58
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 123557012) is 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is C[C@@H](C(=O)N[C@H]1CCC[C@@H](C#Cc2cnc(Nc3ccnc(F)c3)nc2N2CCOCC2)C1)N(C)C(=O)C=CCN(C)C.

What is the InChIKey of 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The InChIKey is DSEUZOFFNWSLBR-LSQMVHIFSA-N. The full InChI is InChI=1S/C31H41FN8O3/c1-22(39(4)28(41)9-6-14-38(2)3)30(42)35-25-8-5-7-23(19-25)10-11-24-21-34-31(36-26-12-13-33-27(32)20-26)37-29(24)40-15-17-43-18-16-40/h6,9,12-13,20-23,25H,5,7-8,14-19H2,1-4H3,(H,35,42)(H,33,34,36,37)/t22-,23-,25-/m0/s1.

What are the key properties of 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 592.72 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 123557012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).