azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate

C88H126N20O16 — CID 158265835

IUPACazane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate
SMILESC.C.C.COC(=O)c1cc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cn1C.COc1cc(C#N)c(/N=C/N(C)C)cc1OCCCN1CCOCC1.COc1cc2c(Nc3cc(C(=O)O)n(C)c3)ncnc2cc1OCCCN1CCOCC1.COc1cc2c(Nc3cc(C)n(C)c3)ncnc2cc1OCCCN1CCOCC1.N
InChIInChI=1S/C23H29N5O5.C22H27N5O5.C22H29N5O3.C18H26N4O3.3CH4.H3N/c1-27-14-16(11-19(27)23(29)31-3)26-22-17-12-20(30-2)21(13-18(17)24-15-25-22)33-8-4-5-28-6-9-32-10-7-28;1-26-13-15(10-18(26)22(28)29)25-21-16-11-19(30-2)20(12-17(16)23-14-24-21)32-7-3-4-27-5-8-31-9-6-27;1-16-11-17(14-26(16)2)25-22-18-12-20(28-3)21(13-19(18)23-15-24-22)30-8-4-5-27-6-9-29-10-7-27;1-21(2)14-20-16-12-18(17(23-3)11-15(16)13-19)25-8-4-5-22-6-9-24-10-7-22;;;;/h11-15H,4-10H2,1-3H3,(H,24,25,26);10-14H,3-9H2,1-2H3,(H,28,29)(H,23,24,25);11-15H,4-10H2,1-3H3,(H,23,24,25);11-12,14H,4-10H2,1-3H3;3*1H4;1H3/b;;;20-14+;;;;
InChIKeyQCVMQZIIFGBGBI-QDNWAJGVSA-N
MW1720.10 g/mol
LogP12.22
Rot. Bonds34

About azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate

azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 158265835) has the molecular formula C88H126N20O16 and a molecular weight of 1720.10 g/mol. Its IUPAC name is azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameazane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID158265835
Molecular FormulaC88H126N20O16
Molecular Weight1720.10 g/mol
Exact Mass1718.97
IUPAC Nameazane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate
SMILESC.C.C.COC(=O)c1cc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cn1C.COc1cc(C#N)c(/N=C/N(C)C)cc1OCCCN1CCOCC1.COc1cc2c(Nc3cc(C(=O)O)n(C)c3)ncnc2cc1OCCCN1CCOCC1.COc1cc2c(Nc3cc(C)n(C)c3)ncnc2cc1OCCCN1CCOCC1.N
InChIInChI=1S/C23H29N5O5.C22H27N5O5.C22H29N5O3.C18H26N4O3.3CH4.H3N/c1-27-14-16(11-19(27)23(29)31-3)26-22-17-12-20(30-2)21(13-18(17)24-15-25-22)33-8-4-5-28-6-9-32-10-7-28;1-26-13-15(10-18(26)22(28)29)25-21-16-11-19(30-2)20(12-17(16)23-14-24-21)32-7-3-4-27-5-8-31-9-6-27;1-16-11-17(14-26(16)2)25-22-18-12-20(28-3)21(13-19(18)23-15-24-22)30-8-4-5-27-6-9-29-10-7-27;1-21(2)14-20-16-12-18(17(23-3)11-15(16)13-19)25-8-4-5-22-6-9-24-10-7-22;;;;/h11-15H,4-10H2,1-3H3,(H,24,25,26);10-14H,3-9H2,1-2H3,(H,28,29)(H,23,24,25);11-15H,4-10H2,1-3H3,(H,23,24,25);11-12,14H,4-10H2,1-3H3;3*1H4;1H3/b;;;20-14+;;;;
InChIKeyQCVMQZIIFGBGBI-QDNWAJGVSA-N
XLogP12.22
TPSA389.93 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001720.10
LogP ≤ 512.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate (CID 158265835) is azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate is C.C.C.COC(=O)c1cc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cn1C.COc1cc(C#N)c(/N=C/N(C)C)cc1OCCCN1CCOCC1.COc1cc2c(Nc3cc(C(=O)O)n(C)c3)ncnc2cc1OCCCN1CCOCC1.COc1cc2c(Nc3cc(C)n(C)c3)ncnc2cc1OCCCN1CCOCC1.N.
What is the InChIKey of azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is QCVMQZIIFGBGBI-QDNWAJGVSA-N. The full InChI is InChI=1S/C23H29N5O5.C22H27N5O5.C22H29N5O3.C18H26N4O3.3CH4.H3N/c1-27-14-16(11-19(27)23(29)31-3)26-22-17-12-20(30-2)21(13-18(17)24-15-25-22)33-8-4-5-28-6-9-32-10-7-28;1-26-13-15(10-18(26)22(28)29)25-21-16-11-19(30-2)20(12-17(16)23-14-24-21)32-7-3-4-27-5-8-31-9-6-27;1-16-11-17(14-26(16)2)25-22-18-12-20(28-3)21(13-19(18)23-15-24-22)30-8-4-5-27-6-9-29-10-7-27;1-21(2)14-20-16-12-18(17(23-3)11-15(16)13-19)25-8-4-5-22-6-9-24-10-7-22;;;;/h11-15H,4-10H2,1-3H3,(H,24,25,26);10-14H,3-9H2,1-2H3,(H,28,29)(H,23,24,25);11-15H,4-10H2,1-3H3,(H,23,24,25);11-12,14H,4-10H2,1-3H3;3*1H4;1H3/b;;;20-14+;;;;.
What are the key properties of azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate?
azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 1720.10 g/mol, XLogP of 12.22, 34 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for azane;N'-[2-cyano-4-methoxy-5-(3-morpholin-4-ylpropoxy)phenyl]-N,N-dimethylmethanimidamide;N-(1,5-dimethylpyrrol-3-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;methane;4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylic acid;methyl 4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 158265835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).