(E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide

C26H28ClN7O2S — CID 156576189

About (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 156576189) has the molecular formula C26H28ClN7O2S and a molecular weight of 538.08 g/mol. Its IUPAC name is (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 156576189
• Molecular Formula: C26H28ClN7O2S
• Molecular Weight: 538.08 g/mol
• Exact Mass: 537.17
• IUPAC Name: (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cc(N=S(C)(C)=O)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C26H28ClN7O2S/c1-34(2)13-7-10-24(35)30-23-14-17(33-37(3,4)36)11-12-22(23)31-26-29-16-20(27)25(32-26)19-15-28-21-9-6-5-8-18(19)21/h5-12,14-16,28H,13H2,1-4H3,(H,30,35)(H,29,31,32)/b10-7+
• InChIKey: QZAFYEFWVRKPGV-JXMROGBWSA-N
• XLogP: 5.44
• TPSA: 115.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.08
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide (CID 156576189) is (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc(N=S(C)(C)=O)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.

What is the InChIKey of (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is QZAFYEFWVRKPGV-JXMROGBWSA-N. The full InChI is InChI=1S/C26H28ClN7O2S/c1-34(2)13-7-10-24(35)30-23-14-17(33-37(3,4)36)11-12-22(23)31-26-29-16-20(27)25(32-26)19-15-28-21-9-6-5-8-18(19)21/h5-12,14-16,28H,13H2,1-4H3,(H,30,35)(H,29,31,32)/b10-7+.

What are the key properties of (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 538.08 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 156576189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).