[[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium

C45H33FN11O2S2+ — CID 144501339

IUPAC[[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium
SMILES[H]/N=C(/SC(=[NH2+])Nc1nc(-c2cccnc2)nc2ccc(OC)cc12)c1cccc(-c2cncc(-c3nc(Nc4nc(-c5ccc(F)cc5)cs4)c4cc(OC)ccc4n3)c2)c1
InChIInChI=1S/C45H32FN11O2S2/c1-58-32-12-14-36-34(19-32)42(54-40(51-36)28-7-4-16-49-21-28)56-44(48)61-39(47)27-6-3-5-26(17-27)29-18-30(23-50-22-29)41-52-37-15-13-33(59-2)20-35(37)43(55-41)57-45-53-38(24-60-45)25-8-10-31(46)11-9-25/h3-24,47H,1-2H3,(H2,48,51,54,56)(H,52,53,55,57)/p+1/b47-39+
InChIKeyIIBHBRGYCDNREQ-XUVIPLOZSA-O
MW842.97 g/mol
LogP8.67
Rot. Bonds10

About [[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium

[[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium (PubChem CID 144501339) has the molecular formula C45H33FN11O2S2+ and a molecular weight of 842.97 g/mol. Its IUPAC name is [[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium.

Molecular Properties

Compound Name[[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium
PubChem CID144501339
Molecular FormulaC45H33FN11O2S2+
Molecular Weight842.97 g/mol
Exact Mass842.22
IUPAC Name[[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium
SMILES[H]/N=C(/SC(=[NH2+])Nc1nc(-c2cccnc2)nc2ccc(OC)cc12)c1cccc(-c2cncc(-c3nc(Nc4nc(-c5ccc(F)cc5)cs4)c4cc(OC)ccc4n3)c2)c1
InChIInChI=1S/C45H32FN11O2S2/c1-58-32-12-14-36-34(19-32)42(54-40(51-36)28-7-4-16-49-21-28)56-44(48)61-39(47)27-6-3-5-26(17-27)29-18-30(23-50-22-29)41-52-37-15-13-33(59-2)20-35(37)43(55-41)57-45-53-38(24-60-45)25-8-10-31(46)11-9-25/h3-24,47H,1-2H3,(H2,48,51,54,56)(H,52,53,55,57)/p+1/b47-39+
InChIKeyIIBHBRGYCDNREQ-XUVIPLOZSA-O
XLogP8.67
TPSA182.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.97
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium with MolForge

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Related Compounds

N-(6-(2-fluorophenoxy)quinazolin-4-yl)-4-methylthiazol-2-amine
CID 45483614
N-(6-(4-fluorophenoxy)quinazolin-4-yl)-4-methylthiazol-2-amine
CID 45483615
[6-(2-Fluoro-phenoxy)-quinazolin-4-yl]-thiazolo[5,4-b]pyridin-2-yl-amine
CID 11531212
N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377191
N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377217
6-[5-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 68596481
2-[4-[2-Fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanesulfinate
CID 71025052
6-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine;6-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine
CID 88253674
2-[4-[2-Fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol
CID 88911181
5-[2-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-ethyl-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
CID 88911208
N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 89347770
N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 89347771

Frequently Asked Questions

What is the IUPAC name of [[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium?
The IUPAC name of [[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium (CID 144501339) is [[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium.
What is the SMILES notation for [[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium?
The canonical SMILES for [[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium is [H]/N=C(/SC(=[NH2+])Nc1nc(-c2cccnc2)nc2ccc(OC)cc12)c1cccc(-c2cncc(-c3nc(Nc4nc(-c5ccc(F)cc5)cs4)c4cc(OC)ccc4n3)c2)c1.
What is the InChIKey of [[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium?
The InChIKey is IIBHBRGYCDNREQ-XUVIPLOZSA-O. The full InChI is InChI=1S/C45H32FN11O2S2/c1-58-32-12-14-36-34(19-32)42(54-40(51-36)28-7-4-16-49-21-28)56-44(48)61-39(47)27-6-3-5-26(17-27)29-18-30(23-50-22-29)41-52-37-15-13-33(59-2)20-35(37)43(55-41)57-45-53-38(24-60-45)25-8-10-31(46)11-9-25/h3-24,47H,1-2H3,(H2,48,51,54,56)(H,52,53,55,57)/p+1/b47-39+.
What are the key properties of [[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium?
[[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium has a molecular weight of 842.97 g/mol, XLogP of 8.67, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidoyl]sulfanyl-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylidene]azanium is sourced from PubChem (CID 144501339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).