N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide

C28H27N7O3S — CID 144587275

About N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide

N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide (PubChem CID 144587275) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
• PubChem CID: 144587275
• Molecular Formula: C28H27N7O3S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2S(=C)C)c1
• InChI: InChI=1S/C28H27N7O3S/c1-5-25(36)32-19-7-6-8-20(15-19)33-26-24(39(3)4)17-31-28(35-26)34-18-9-11-21(12-10-18)38-22-13-14-30-23(16-22)27(37)29-2/h5-17H,1,3H2,2,4H3,(H,29,37)(H,32,36)(H2,31,33,34,35)
• InChIKey: VBEXOEDDJNOZEW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 130.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?

The IUPAC name of N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide (CID 144587275) is N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide.

What is the SMILES notation for N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?

The canonical SMILES for N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2S(=C)C)c1.

What is the InChIKey of N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?

The InChIKey is VBEXOEDDJNOZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-5-25(36)32-19-7-6-8-20(15-19)33-26-24(39(3)4)17-31-28(35-26)34-18-9-11-21(12-10-18)38-22-13-14-30-23(16-22)27(37)29-2/h5-17H,1,3H2,2,4H3,(H,29,37)(H,32,36)(H2,31,33,34,35).

What are the key properties of N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?

N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide has a molecular weight of 541.64 g/mol, XLogP of 5.32, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 144587275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).