1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

C26H25N9O2 — CID 170109960

IUPAC1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(NC4=CC=C4Oc4ccn5ncnc5c4)c3n2)CC1(C)C
InChIInChI=1S/C26H25N9O2/c1-4-23(36)34-12-11-33(14-26(34,2)3)21-8-6-19-24(32-21)25(29-15-27-19)31-18-5-7-20(18)37-17-9-10-35-22(13-17)28-16-30-35/h4-10,13,15-16H,1,11-12,14H2,2-3H3,(H,27,29,31)
InChIKeyCAOVHWIVTLJAHW-UHFFFAOYSA-N
MW495.55 g/mol
LogP2.95
Rot. Bonds6

About 1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 170109960) has the molecular formula C26H25N9O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID170109960
Molecular FormulaC26H25N9O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(NC4=CC=C4Oc4ccn5ncnc5c4)c3n2)CC1(C)C
InChIInChI=1S/C26H25N9O2/c1-4-23(36)34-12-11-33(14-26(34,2)3)21-8-6-19-24(32-21)25(29-15-27-19)31-18-5-7-20(18)37-17-9-10-35-22(13-17)28-16-30-35/h4-10,13,15-16H,1,11-12,14H2,2-3H3,(H,27,29,31)
InChIKeyCAOVHWIVTLJAHW-UHFFFAOYSA-N
XLogP2.95
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one
CID 169133396
1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 166539184
1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166544369
1-[5-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]prop-2-en-1-one
CID 167269348
1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one
CID 166544143
1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 166544099
1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 166544210
1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166029198
1-[4-[[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 166544235
6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 175939139
1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 169133312
1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166544130

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 170109960) is 1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(NC4=CC=C4Oc4ccn5ncnc5c4)c3n2)CC1(C)C.
What is the InChIKey of 1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CAOVHWIVTLJAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O2/c1-4-23(36)34-12-11-33(14-26(34,2)3)21-8-6-19-24(32-21)25(29-15-27-19)31-18-5-7-20(18)37-17-9-10-35-22(13-17)28-16-30-35/h4-10,13,15-16H,1,11-12,14H2,2-3H3,(H,27,29,31).
What are the key properties of 1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?
1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 495.55 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-4-[4-[[4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)cyclobuta-1,3-dien-1-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170109960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).