N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

About N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 71609900) has the molecular formula C22H22FN5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID	71609900
Molecular Formula	C22H22FN5O3
Molecular Weight	429.48 g/mol
Exact Mass	429.21
IUPAC Name	N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	[2H]c1cc(NC(=O)C=C)cc(Nc2nc(Nc3ccc(OCC([2H])([2H])OC([2H])([2H])[2H])cc3)ncc2F)c1
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)/i2D3,4D,11D2
InChIKey	KXBDTLQSDKGAEB-ILEMKFHDSA-N
XLogP	4.25
TPSA	97.40 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 71609900) is N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is [2H]c1cc(NC(=O)C=C)cc(Nc2nc(Nc3ccc(OCC([2H])([2H])OC([2H])([2H])[2H])cc3)ncc2F)c1.

What is the InChIKey of N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is KXBDTLQSDKGAEB-ILEMKFHDSA-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)/i2D3,4D,11D2.

What are the key properties of N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 429.48 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 71609900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).