N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide

C25H17FN6O3 — CID 90225963

IUPACN-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3F)nc2)c1
InChIInChI=1S/C25H17FN6O3/c1-15(12-27)24(33)32-17-5-4-6-18(11-17)34-25-22(23(28)30-14-31-25)16-9-10-21(29-13-16)35-20-8-3-2-7-19(20)26/h2-11,13-14H,1H2,(H,32,33)(H2,28,30,31)
InChIKeyWCDPHWIFRNXVCH-UHFFFAOYSA-N
MW468.45 g/mol
LogP4.86
Rot. Bonds7

About N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide

N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 90225963) has the molecular formula C25H17FN6O3 and a molecular weight of 468.45 g/mol. Its IUPAC name is N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
PubChem CID90225963
Molecular FormulaC25H17FN6O3
Molecular Weight468.45 g/mol
Exact Mass468.13
IUPAC NameN-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3F)nc2)c1
InChIInChI=1S/C25H17FN6O3/c1-15(12-27)24(33)32-17-5-4-6-18(11-17)34-25-22(23(28)30-14-31-25)16-9-10-21(29-13-16)35-20-8-3-2-7-19(20)26/h2-11,13-14H,1H2,(H,32,33)(H2,28,30,31)
InChIKeyWCDPHWIFRNXVCH-UHFFFAOYSA-N
XLogP4.86
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
CID 90225891
N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide
CID 123774108
N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide
CID 90226010
N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide
CID 89266824
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide
CID 167248013
4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]amino]pyrimidin-5-yl]phenoxy]benzonitrile;methyl 3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate
CID 144646408
2,3,3-trichloro-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide
CID 2779657
6-(2-fluorophenoxy)pyridine-3-carbonitrile
CID 24698553
(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide
CID 90225984
6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine
CID 89266794
N-[(1R,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]-2-cyanoprop-2-enamide
CID 90225762
N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide
CID 90225748

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide (CID 90225963) is N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide is C=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3F)nc2)c1.
What is the InChIKey of N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?
The InChIKey is WCDPHWIFRNXVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN6O3/c1-15(12-27)24(33)32-17-5-4-6-18(11-17)34-25-22(23(28)30-14-31-25)16-9-10-21(29-13-16)35-20-8-3-2-7-19(20)26/h2-11,13-14H,1H2,(H,32,33)(H2,28,30,31).
What are the key properties of N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?
N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 468.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 90225963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).