N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C27H27FN6O3 — CID 56644943

IUPACN-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NC4CCN(C)CC4)c(F)c3)nc3ccoc23)c1
InChIInChI=1S/C27H27FN6O3/c1-3-24(35)30-18-5-4-6-20(15-18)37-26-25-23(11-14-36-25)32-27(33-26)31-19-7-8-22(21(28)16-19)29-17-9-12-34(2)13-10-17/h3-8,11,14-17,29H,1,9-10,12-13H2,2H3,(H,30,35)(H,31,32,33)
InChIKeyGZSVSZZZNZNNIB-UHFFFAOYSA-N
MW502.55 g/mol
LogP5.53
Rot. Bonds8

About N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 56644943) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID56644943
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC NameN-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NC4CCN(C)CC4)c(F)c3)nc3ccoc23)c1
InChIInChI=1S/C27H27FN6O3/c1-3-24(35)30-18-5-4-6-20(15-18)37-26-25-23(11-14-36-25)32-27(33-26)31-19-7-8-22(21(28)16-19)29-17-9-12-34(2)13-10-17/h3-8,11,14-17,29H,1,9-10,12-13H2,2H3,(H,30,35)(H,31,32,33)
InChIKeyGZSVSZZZNZNNIB-UHFFFAOYSA-N
XLogP5.53
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.53
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
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
3,5-Dimethyl-4-[2-[[1-(2-morpholinoethyl)-4-piperidyl]amino]furo[3,2-d]pyrimidin-4-yl]oxy-benzonitrile
CID 162643044
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-[4-[2-(dimethylamino)ethylamino]-3-fluoroanilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56644942
N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56645141
6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 56960643
6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 56960780
6-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-2,2-difluoro-4H-1,4-benzoxazin-3-one
CID 67129997
4-N-cyclopropyl-2-N-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-d]pyrimidine-2,4-diamine
CID 67130029

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of 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) is N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NC4CCN(C)CC4)c(F)c3)nc3ccoc23)c1.
What is the InChIKey of N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is GZSVSZZZNZNNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-3-24(35)30-18-5-4-6-20(15-18)37-26-25-23(11-14-36-25)32-27(33-26)31-19-7-8-22(21(28)16-19)29-17-9-12-34(2)13-10-17/h3-8,11,14-17,29H,1,9-10,12-13H2,2H3,(H,30,35)(H,31,32,33).
What are the key properties of N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 502.55 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 56644943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).