N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C25H25FN6O3 — CID 56644942

IUPACN-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NCCN(C)C)c(F)c3)nc3ccoc23)c1
InChIInChI=1S/C25H25FN6O3/c1-4-22(33)28-16-6-5-7-18(14-16)35-24-23-21(10-13-34-23)30-25(31-24)29-17-8-9-20(19(26)15-17)27-11-12-32(2)3/h4-10,13-15,27H,1,11-12H2,2-3H3,(H,28,33)(H,29,30,31)
InChIKeyIEWOQKLFPVOCSV-UHFFFAOYSA-N
MW476.51 g/mol
LogP5.00
Rot. Bonds10

About N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 56644942) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID56644942
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC NameN-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NCCN(C)C)c(F)c3)nc3ccoc23)c1
InChIInChI=1S/C25H25FN6O3/c1-4-22(33)28-16-6-5-7-18(14-16)35-24-23-21(10-13-34-23)30-25(31-24)29-17-8-9-20(19(26)15-17)27-11-12-32(2)3/h4-10,13-15,27H,1,11-12H2,2-3H3,(H,28,33)(H,29,30,31)
InChIKeyIEWOQKLFPVOCSV-UHFFFAOYSA-N
XLogP5.00
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-((2-((4-(4-Methyl-1-piperazinyl)phenyl)amino)furo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-2-propenamide
CID 56644522
4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
CID 156599521
CID 68751510
CID 68751510
3,5-Dimethyl-4-[2-[[1-(2-morpholino-2-oxo-ethyl)-4-piperidyl]amino]furo[3,2-d]pyrimidin-4-yl]oxy-benzonitrile
CID 162670634
1-(Furan-2-ylmethyl)-3-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)urea
CID 75433416
4-(2,4-Difluorophenoxy)furo[3,2-d]pyrimidine
CID 90645339
6-Ethoxy-11-(4-fluorophenyl)-13-methyl-4-piperazin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11689999
N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56644943
N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56645141
4-N-cyclopropyl-2-N-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-d]pyrimidine-2,4-diamine
CID 67130029
6-[(2-Aminocyclohexyl)amino]-5-fluoro-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyridine-3-carboxamide
CID 68614242
4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine
CID 68755414

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 56644942) is N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NCCN(C)C)c(F)c3)nc3ccoc23)c1.
What is the InChIKey of N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is IEWOQKLFPVOCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-4-22(33)28-16-6-5-7-18(14-16)35-24-23-21(10-13-34-23)30-25(31-24)29-17-8-9-20(19(26)15-17)27-11-12-32(2)3/h4-10,13-15,27H,1,11-12H2,2-3H3,(H,28,33)(H,29,30,31).
What are the key properties of N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 476.51 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 56644942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).