N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide

C21H16FN7O2 — CID 18535771

IUPACN-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide
SMILESC#CC(=O)Nc1cc2c(Nc3ccc(OC(C)c4ncc[nH]4)c(F)c3)ncnc2cn1
InChIInChI=1S/C21H16FN7O2/c1-3-19(30)29-18-9-14-16(10-25-18)26-11-27-21(14)28-13-4-5-17(15(22)8-13)31-12(2)20-23-6-7-24-20/h1,4-12H,2H3,(H,23,24)(H,25,29,30)(H,26,27,28)
InChIKeyWMIGYFCQVPURTN-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.34
Rot. Bonds6

About N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide

N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide (PubChem CID 18535771) has the molecular formula C21H16FN7O2 and a molecular weight of 417.40 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide
PubChem CID18535771
Molecular FormulaC21H16FN7O2
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC NameN-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide
SMILESC#CC(=O)Nc1cc2c(Nc3ccc(OC(C)c4ncc[nH]4)c(F)c3)ncnc2cn1
InChIInChI=1S/C21H16FN7O2/c1-3-19(30)29-18-9-14-16(10-25-18)26-11-27-21(14)28-13-4-5-17(15(22)8-13)31-12(2)20-23-6-7-24-20/h1,4-12H,2H3,(H,23,24)(H,25,29,30)(H,26,27,28)
InChIKeyWMIGYFCQVPURTN-UHFFFAOYSA-N
XLogP3.34
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide?
The IUPAC name of N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide (CID 18535771) is N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide.
What is the SMILES notation for N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide?
The canonical SMILES for N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide is C#CC(=O)Nc1cc2c(Nc3ccc(OC(C)c4ncc[nH]4)c(F)c3)ncnc2cn1.
What is the InChIKey of N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide?
The InChIKey is WMIGYFCQVPURTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O2/c1-3-19(30)29-18-9-14-16(10-25-18)26-11-27-21(14)28-13-4-5-17(15(22)8-13)31-12(2)20-23-6-7-24-20/h1,4-12H,2H3,(H,23,24)(H,25,29,30)(H,26,27,28).
What are the key properties of N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide?
N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide has a molecular weight of 417.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide is sourced from PubChem (CID 18535771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).