[N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate

C45H32FN11O2S2 — CID 144501340

IUPAC[N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate
SMILES[H]/N=C(\Nc1nc(-c2cccnc2)nc2ccc(OC)cc12)S/C(=N/[H])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)/b47-39+
InChIKeyIIBHBRGYCDNREQ-XUVIPLOZSA-N
MW841.96 g/mol
LogP10.49
Rot. Bonds10

About [N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate

[N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate (PubChem CID 144501340) has the molecular formula C45H32FN11O2S2 and a molecular weight of 841.96 g/mol. Its IUPAC name is [N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate.

Molecular Properties

Compound Name[N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate
PubChem CID144501340
Molecular FormulaC45H32FN11O2S2
Molecular Weight841.96 g/mol
Exact Mass841.22
IUPAC Name[N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate
SMILES[H]/N=C(\Nc1nc(-c2cccnc2)nc2ccc(OC)cc12)S/C(=N/[H])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)/b47-39+
InChIKeyIIBHBRGYCDNREQ-XUVIPLOZSA-N
XLogP10.49
TPSA180.45 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.96
LogP ≤ 510.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate 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 [N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate?
The IUPAC name of [N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate (CID 144501340) is [N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate.
What is the SMILES notation for [N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate?
The canonical SMILES for [N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate is [H]/N=C(\Nc1nc(-c2cccnc2)nc2ccc(OC)cc12)S/C(=N/[H])c1cccc(-c2cncc(-c3nc(Nc4nc(-c5ccc(F)cc5)cs4)c4cc(OC)ccc4n3)c2)c1.
What is the InChIKey of [N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate?
The InChIKey is IIBHBRGYCDNREQ-XUVIPLOZSA-N. 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)/b47-39+.
What are the key properties of [N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate?
[N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate has a molecular weight of 841.96 g/mol, XLogP of 10.49, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)carbamimidoyl] 3-[5-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-2-yl]-3-pyridinyl]benzenecarboximidothioate is sourced from PubChem (CID 144501340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).