carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride

C102H122ClF2N17O18S — CID 158020465

IUPACcarbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride
SMILESC#CC1C=C(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)C=CC1.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCOCC1.CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cl.O=C(O)CCO.O=C=O
InChIInChI=1S/C30H32N6O.C23H27FN4O3.C22H27FN4O2.C22H25N3O4.C3H6O3.CH4O3S.CO2.ClH/c1-22-5-10-27(18-26(22)19-29-32-13-11-28(34-29)25-4-3-12-31-20-25)33-30(37)24-8-6-23(7-9-24)21-36-16-14-35(2)15-17-36;1-16-12-17(4-5-19(16)24)27-23-18-13-22(21(29-2)14-20(18)25-15-26-23)31-9-3-6-28-7-10-30-11-8-28;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;4-2-1-3(5)6;1-5(2,3)4;2-1-3;/h3-13,18,20H,14-17,19,21H2,1-2H3,(H,33,37);4-5,12-15H,3,6-11H2,1-2H3,(H,25,26,27);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);1,5,7,12-16H,6,8-11H2,2-3H3,(H,23,24,25);4H,1-2H2,(H,5,6);1H3,(H,2,3,4);;1H/b;;17-12-;;;;;
InChIKeyXEOMTHQNYUVTEO-JYAQXMPMSA-N
MW1979.71 g/mol
LogP13.68
Rot. Bonds34

About carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride

carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride (PubChem CID 158020465) has the molecular formula C102H122ClF2N17O18S and a molecular weight of 1979.71 g/mol. Its IUPAC name is carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Namecarbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride
PubChem CID158020465
Molecular FormulaC102H122ClF2N17O18S
Molecular Weight1979.71 g/mol
Exact Mass1977.85
IUPAC Namecarbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride
SMILESC#CC1C=C(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)C=CC1.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCOCC1.CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cl.O=C(O)CCO.O=C=O
InChIInChI=1S/C30H32N6O.C23H27FN4O3.C22H27FN4O2.C22H25N3O4.C3H6O3.CH4O3S.CO2.ClH/c1-22-5-10-27(18-26(22)19-29-32-13-11-28(34-29)25-4-3-12-31-20-25)33-30(37)24-8-6-23(7-9-24)21-36-16-14-35(2)15-17-36;1-16-12-17(4-5-19(16)24)27-23-18-13-22(21(29-2)14-20(18)25-15-26-23)31-9-3-6-28-7-10-30-11-8-28;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;4-2-1-3(5)6;1-5(2,3)4;2-1-3;/h3-13,18,20H,14-17,19,21H2,1-2H3,(H,33,37);4-5,12-15H,3,6-11H2,1-2H3,(H,25,26,27);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);1,5,7,12-16H,6,8-11H2,2-3H3,(H,23,24,25);4H,1-2H2,(H,5,6);1H3,(H,2,3,4);;1H/b;;17-12-;;;;;
InChIKeyXEOMTHQNYUVTEO-JYAQXMPMSA-N
XLogP13.68
TPSA440.99 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001979.71
LogP ≤ 513.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride?
The IUPAC name of carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride (CID 158020465) is carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride.
What is the SMILES notation for carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride?
The canonical SMILES for carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride is C#CC1C=C(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)C=CC1.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCOCC1.CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cl.O=C(O)CCO.O=C=O.
What is the InChIKey of carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride?
The InChIKey is XEOMTHQNYUVTEO-JYAQXMPMSA-N. The full InChI is InChI=1S/C30H32N6O.C23H27FN4O3.C22H27FN4O2.C22H25N3O4.C3H6O3.CH4O3S.CO2.ClH/c1-22-5-10-27(18-26(22)19-29-32-13-11-28(34-29)25-4-3-12-31-20-25)33-30(37)24-8-6-23(7-9-24)21-36-16-14-35(2)15-17-36;1-16-12-17(4-5-19(16)24)27-23-18-13-22(21(29-2)14-20(18)25-15-26-23)31-9-3-6-28-7-10-30-11-8-28;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;4-2-1-3(5)6;1-5(2,3)4;2-1-3;/h3-13,18,20H,14-17,19,21H2,1-2H3,(H,33,37);4-5,12-15H,3,6-11H2,1-2H3,(H,25,26,27);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);1,5,7,12-16H,6,8-11H2,2-3H3,(H,23,24,25);4H,1-2H2,(H,5,6);1H3,(H,2,3,4);;1H/b;;17-12-;;;;;.
What are the key properties of carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride?
carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride has a molecular weight of 1979.71 g/mol, XLogP of 13.68, 34 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-(3-ethynylcyclohexa-1,5-dien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;3-hydroxypropanoic acid;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 158020465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).