N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide

C22H22FN5O2 — CID 59174401

IUPACN-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2F)cc1
InChIInChI=1S/C22H22FN5O2/c1-4-20(29)28(2)14-15-8-10-16(11-9-15)25-21-19(23)13-24-22(27-21)26-17-6-5-7-18(12-17)30-3/h4-13H,1,14H2,2-3H3,(H2,24,25,26,27)
InChIKeyFQZLYSOIULLZTH-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.26
Rot. Bonds8

About N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide

N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (PubChem CID 59174401) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
PubChem CID59174401
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC NameN-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2F)cc1
InChIInChI=1S/C22H22FN5O2/c1-4-20(29)28(2)14-15-8-10-16(11-9-15)25-21-19(23)13-24-22(27-21)26-17-6-5-7-18(12-17)30-3/h4-13H,1,14H2,2-3H3,(H2,24,25,26,27)
InChIKeyFQZLYSOIULLZTH-UHFFFAOYSA-N
XLogP4.26
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 57335384
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CID 59174488
N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 72201501
N-(2-((2-((2-Methoxy-5-methylpyridin-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-5-methylphenyl)acrylamide
CID 90331177
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
6-(2,6-dichlorophenyl)-2-[(3-methoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327895
2,4-Disubstituted Pyrimidine 2f
CID 5329419
8-ethyl-2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330209
8-ethyl-2-(4-methoxyphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330211
Jak3-IN-1
CID 92042864
N-(3-((2-((4-((1-(2-fluoroethyl)azetidin-3-yl)amino)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 56968072
N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341660

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (CID 59174401) is N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2F)cc1.
What is the InChIKey of N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The InChIKey is FQZLYSOIULLZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-4-20(29)28(2)14-15-8-10-16(11-9-15)25-21-19(23)13-24-22(27-21)26-17-6-5-7-18(12-17)30-3/h4-13H,1,14H2,2-3H3,(H2,24,25,26,27).
What are the key properties of N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 407.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 59174401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).