N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H22FN5O3 — CID 71609779

IUPACN-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES[2H]c1cc([2H])c(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)cc1NC(=O)C=C
InChIInChI=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)/i5D,6D
InChIKeyKXBDTLQSDKGAEB-KCZCTXNHSA-N
MW425.46 g/mol
LogP4.25
Rot. Bonds10

About N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 71609779) has the molecular formula C22H22FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID71609779
Molecular FormulaC22H22FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC NameN-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES[2H]c1cc([2H])c(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)cc1NC(=O)C=C
InChIInChI=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)/i5D,6D
InChIKeyKXBDTLQSDKGAEB-KCZCTXNHSA-N
XLogP4.25
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4,6-trideuterio-3-[[2-[4-(1,1-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609895
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-[2,3,4-trideuterio-5-[[6-deuterio-5-fluoro-2-[4-[2-(trideuteriomethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609980
N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609900
N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174786
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 126501952
N-[3-[[6-deuterio-5-fluoro-2-[4-[2-(trideuteriomethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609815
N-[3-deuterio-5-[[5-fluoro-2-[4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609827
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 71609779) is N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is [2H]c1cc([2H])c(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)cc1NC(=O)C=C.
What is the InChIKey of N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is KXBDTLQSDKGAEB-KCZCTXNHSA-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)/i5D,6D.
What are the key properties of N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 425.46 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-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 71609779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).