(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide

C27H27ClN6O — CID 121371244

About (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 121371244) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 g/mol. Its IUPAC name is (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 121371244
• Molecular Formula: C27H27ClN6O
• Molecular Weight: 487.01 g/mol
• Exact Mass: 486.19
• IUPAC Name: (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
• SMILES: Cc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2)n1
• InChI: InChI=1S/C27H27ClN6O/c1-18-10-12-22(30-25(35)9-6-14-34(2)3)16-24(18)32-27-29-17-23(28)26(33-27)31-21-13-11-19-7-4-5-8-20(19)15-21/h4-13,15-17H,14H2,1-3H3,(H,30,35)(H2,29,31,32,33)/b9-6+
• InChIKey: DEYXEBDYMADMJK-RMKNXTFCSA-N
• XLogP: 6.14
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.01
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide (CID 121371244) is (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide is Cc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2)n1.

What is the InChIKey of (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is DEYXEBDYMADMJK-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-18-10-12-22(30-25(35)9-6-14-34(2)3)16-24(18)32-27-29-17-23(28)26(33-27)31-21-13-11-19-7-4-5-8-20(19)15-21/h4-13,15-17H,14H2,1-3H3,(H,30,35)(H2,29,31,32,33)/b9-6+.

What are the key properties of (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 487.01 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 121371244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).