N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide

C21H14F2N6O2S — CID 18535814

IUPACN-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1cc2c(Nc3ccc(OCc4nccs4)c(F)c3F)ncnc2cn1
InChIInChI=1S/C21H14F2N6O2S/c1-2-3-17(30)29-16-8-12-14(9-25-16)26-11-27-21(12)28-13-4-5-15(20(23)19(13)22)31-10-18-24-6-7-32-18/h4-9,11H,10H2,1H3,(H,25,29,30)(H,26,27,28)
InChIKeyPDQRFNPUZNNPCW-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.04
Rot. Bonds6

About N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide

N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide (PubChem CID 18535814) has the molecular formula C21H14F2N6O2S and a molecular weight of 452.45 g/mol. Its IUPAC name is N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide
PubChem CID18535814
Molecular FormulaC21H14F2N6O2S
Molecular Weight452.45 g/mol
Exact Mass452.09
IUPAC NameN-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1cc2c(Nc3ccc(OCc4nccs4)c(F)c3F)ncnc2cn1
InChIInChI=1S/C21H14F2N6O2S/c1-2-3-17(30)29-16-8-12-14(9-25-16)26-11-27-21(12)28-13-4-5-15(20(23)19(13)22)31-10-18-24-6-7-32-18/h4-9,11H,10H2,1H3,(H,25,29,30)(H,26,27,28)
InChIKeyPDQRFNPUZNNPCW-UHFFFAOYSA-N
XLogP4.04
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide?
The IUPAC name of N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide (CID 18535814) is N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide.
What is the SMILES notation for N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide?
The canonical SMILES for N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide is CC#CC(=O)Nc1cc2c(Nc3ccc(OCc4nccs4)c(F)c3F)ncnc2cn1.
What is the InChIKey of N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide?
The InChIKey is PDQRFNPUZNNPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N6O2S/c1-2-3-17(30)29-16-8-12-14(9-25-16)26-11-27-21(12)28-13-4-5-15(20(23)19(13)22)31-10-18-24-6-7-32-18/h4-9,11H,10H2,1H3,(H,25,29,30)(H,26,27,28).
What are the key properties of N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide?
N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide has a molecular weight of 452.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide is sourced from PubChem (CID 18535814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).