N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide

C30H28FN9O2 — CID 166544075

IUPACN'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide
SMILESCC#CC(=O)N1CC2CCC(C1)N2c1ccc2ncnc(Nc3ccc(Oc4ccnc(/N=C/N)c4)c(C)c3F)c2n1
InChIInChI=1S/C30H28FN9O2/c1-3-4-27(41)39-14-19-5-6-20(15-39)40(19)26-10-8-23-29(38-26)30(36-17-35-23)37-22-7-9-24(18(2)28(22)31)42-21-11-12-33-25(13-21)34-16-32/h7-13,16-17,19-20H,5-6,14-15H2,1-2H3,(H2,32,33,34)(H,35,36,37)
InChIKeyVPFMPPFNKNPNEI-UHFFFAOYSA-N
MW565.61 g/mol
LogP4.22
Rot. Bonds6

About N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide

N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide (PubChem CID 166544075) has the molecular formula C30H28FN9O2 and a molecular weight of 565.61 g/mol. Its IUPAC name is N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide.

Molecular Properties

Compound NameN'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide
PubChem CID166544075
Molecular FormulaC30H28FN9O2
Molecular Weight565.61 g/mol
Exact Mass565.23
IUPAC NameN'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide
SMILESCC#CC(=O)N1CC2CCC(C1)N2c1ccc2ncnc(Nc3ccc(Oc4ccnc(/N=C/N)c4)c(C)c3F)c2n1
InChIInChI=1S/C30H28FN9O2/c1-3-4-27(41)39-14-19-5-6-20(15-39)40(19)26-10-8-23-29(38-26)30(36-17-35-23)37-22-7-9-24(18(2)28(22)31)42-21-11-12-33-25(13-21)34-16-32/h7-13,16-17,19-20H,5-6,14-15H2,1-2H3,(H2,32,33,34)(H,35,36,37)
InChIKeyVPFMPPFNKNPNEI-UHFFFAOYSA-N
XLogP4.22
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide with MolForge

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Related Compounds

1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one
CID 166544275
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]-2-methylpiperazin-1-yl]but-2-yn-1-one
CID 167268340
1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one
CID 166543986
6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 175853126
1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 166544386
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-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166543777
1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
CID 177117353
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]sulfanylpiperidin-1-yl]prop-2-en-1-one
CID 166544347
1-[3-[(1S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
CID 166543799
1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166543978
tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166543942

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide?
The IUPAC name of N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide (CID 166544075) is N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide.
What is the SMILES notation for N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide?
The canonical SMILES for N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide is CC#CC(=O)N1CC2CCC(C1)N2c1ccc2ncnc(Nc3ccc(Oc4ccnc(/N=C/N)c4)c(C)c3F)c2n1.
What is the InChIKey of N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide?
The InChIKey is VPFMPPFNKNPNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O2/c1-3-4-27(41)39-14-19-5-6-20(15-39)40(19)26-10-8-23-29(38-26)30(36-17-35-23)37-22-7-9-24(18(2)28(22)31)42-21-11-12-33-25(13-21)34-16-32/h7-13,16-17,19-20H,5-6,14-15H2,1-2H3,(H2,32,33,34)(H,35,36,37).
What are the key properties of N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide?
N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide has a molecular weight of 565.61 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide is sourced from PubChem (CID 166544075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).