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

C26H26N6O3 — CID 56644522

IUPACN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1
InChIInChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
InChIKeyLZMJNVRJMFMYQS-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.64
Rot. Bonds7

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

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 56644522) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID56644522
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC NameN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1
InChIInChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
InChIKeyLZMJNVRJMFMYQS-UHFFFAOYSA-N
XLogP4.64
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
CID 156599521
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
N-(1-benzylpiperidin-4-yl)-2-(4-methylpiperazin-1-yl)furo[3,2-d]pyrimidin-4-amine
CID 122191212
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)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-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine
CID 68755414
N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide
CID 87561158
4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine
CID 87561371

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 56644522) is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1.
What is the InChIKey of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is LZMJNVRJMFMYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30).
What are the key properties of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 470.53 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 56644522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).