N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H22FN5O3 — CID 71609855

About N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 71609855) has the molecular formula C22H22FN5O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 71609855
• Molecular Formula: C22H22FN5O3
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.20
• IUPAC Name: N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: [2H]c1nc(Nc2ccc(OC([2H])([2H])C([2H])([2H])OC)cc2)nc(Nc2cccc(NC(=O)C=C)c2)c1F
• InChI: InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)/i11D2,12D2,14D
• InChIKey: KXBDTLQSDKGAEB-LWSQABRGSA-N
• XLogP: 4.25
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.48
LogP ≤ 5	4.25
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 N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 71609855) is N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is [2H]c1nc(Nc2ccc(OC([2H])([2H])C([2H])([2H])OC)cc2)nc(Nc2cccc(NC(=O)C=C)c2)c1F.

What is the InChIKey of N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is KXBDTLQSDKGAEB-LWSQABRGSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)/i11D2,12D2,14D.

What are the key properties of N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 428.48 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 71609855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).