(4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine

C29H32ClF2N7OS — CID 167467297

IUPAC(4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine
SMILESC=C/C(F)=c1/sc(N)c(C#N)/c1=C\c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OC)nc2c1F.CN1CCCC1
InChIInChI=1S/C24H21ClF2N6OS.C5H11N/c1-3-18(26)21-13(16(8-28)22(29)35-21)6-14-17(25)7-15-20(19(14)27)31-24(34-2)32-23(15)33-9-11-4-5-12(10-33)30-11;1-6-4-2-3-5-6/h3,6-7,11-12,30H,1,4-5,9-10,29H2,2H3;2-5H2,1H3/b13-6+,21-18-;
InChIKeyCLOLDHQGAYCAFC-IZSHBCOTSA-N
MW600.14 g/mol
LogP3.69
Rot. Bonds4

About (4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine

(4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine (PubChem CID 167467297) has the molecular formula C29H32ClF2N7OS and a molecular weight of 600.14 g/mol. Its IUPAC name is (4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine.

Molecular Properties

Compound Name(4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine
PubChem CID167467297
Molecular FormulaC29H32ClF2N7OS
Molecular Weight600.14 g/mol
Exact Mass599.20
IUPAC Name(4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine
SMILESC=C/C(F)=c1/sc(N)c(C#N)/c1=C\c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OC)nc2c1F.CN1CCCC1
InChIInChI=1S/C24H21ClF2N6OS.C5H11N/c1-3-18(26)21-13(16(8-28)22(29)35-21)6-14-17(25)7-15-20(19(14)27)31-24(34-2)32-23(15)33-9-11-4-5-12(10-33)30-11;1-6-4-2-3-5-6/h3,6-7,11-12,30H,1,4-5,9-10,29H2,2H3;2-5H2,1H3/b13-6+,21-18-;
InChIKeyCLOLDHQGAYCAFC-IZSHBCOTSA-N
XLogP3.69
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.14
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine with MolForge

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Related Compounds

(4E,5Z)-2-amino-4-[[4-(3,8-diaza-1-borabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile
CID 166535319
(4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile
CID 166535312
tert-butyl 3-[7-[(E)-[(2Z)-5-amino-4-cyano-2-(1-fluoroprop-2-enylidene)thiophen-3-ylidene]methyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167239311
tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166536157
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;1-methylpyrrolidine
CID 164879091
3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile
CID 167467250
6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 167162168
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 167467350
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-7-yl]-6-fluoro-1-benzothiophene-3-carbonitrile
CID 164878633
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 167467334
4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167162181
2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 171479071

Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine?
The IUPAC name of (4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine (CID 167467297) is (4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine.
What is the SMILES notation for (4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine?
The canonical SMILES for (4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine is C=C/C(F)=c1/sc(N)c(C#N)/c1=C\c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OC)nc2c1F.CN1CCCC1.
What is the InChIKey of (4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine?
The InChIKey is CLOLDHQGAYCAFC-IZSHBCOTSA-N. The full InChI is InChI=1S/C24H21ClF2N6OS.C5H11N/c1-3-18(26)21-13(16(8-28)22(29)35-21)6-14-17(25)7-15-20(19(14)27)31-24(34-2)32-23(15)33-9-11-4-5-12(10-33)30-11;1-6-4-2-3-5-6/h3,6-7,11-12,30H,1,4-5,9-10,29H2,2H3;2-5H2,1H3/b13-6+,21-18-;.
What are the key properties of (4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine?
(4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine has a molecular weight of 600.14 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-2-amino-4-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile;1-methylpyrrolidine is sourced from PubChem (CID 167467297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).