2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide

C94H82N20O11S — CID 159432578

IUPAC2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
SMILESC=CC(=O)NCCC#Cc1cccc2nc([C@H](C)NC(=O)c3c(C)ncc4cccnc34)n(-c3ccccc3)c(=O)c12.C[C@H](NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1.Cc1ncc2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CCNS(C)(=O)=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C33H28N6O3.C31H28N8O4.C30H26N6O4S/c1-4-27(40)34-18-9-8-12-23-13-10-17-26-29(23)33(42)39(25-15-6-5-7-16-25)31(38-26)22(3)37-32(41)28-21(2)36-20-24-14-11-19-35-30(24)28;1-19(35-30(41)26-27(32)37-24-15-7-17-34-39(24)26)28-36-22-13-5-9-20(10-6-16-33-29(40)23-14-8-18-43-23)25(22)31(42)38(28)21-11-3-2-4-12-21;1-19-25(27-22(18-32-19)12-8-16-31-27)29(37)34-20(2)28-35-24-15-7-10-21(11-9-17-33-41(3,39)40)26(24)30(38)36(28)23-13-5-4-6-14-23/h4-7,10-11,13-17,19-20,22H,1,9,18H2,2-3H3,(H,34,40)(H,37,41);2-5,7,9,11-13,15,17,19,23H,8,14,16,18,32H2,1H3,(H,33,40)(H,35,41);4-8,10,12-16,18,20,33H,17H2,1-3H3,(H,34,37)/t22-;19-,23+;20-/m000/s1
InChIKeyLREBXLPRPSEXBE-GUMXYNSXSA-N
MW1699.89 g/mol
LogP9.35
Rot. Bonds19

About 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide

2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide (PubChem CID 159432578) has the molecular formula C94H82N20O11S and a molecular weight of 1699.89 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
PubChem CID159432578
Molecular FormulaC94H82N20O11S
Molecular Weight1699.89 g/mol
Exact Mass1698.62
IUPAC Name2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
SMILESC=CC(=O)NCCC#Cc1cccc2nc([C@H](C)NC(=O)c3c(C)ncc4cccnc34)n(-c3ccccc3)c(=O)c12.C[C@H](NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1.Cc1ncc2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CCNS(C)(=O)=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C33H28N6O3.C31H28N8O4.C30H26N6O4S/c1-4-27(40)34-18-9-8-12-23-13-10-17-26-29(23)33(42)39(25-15-6-5-7-16-25)31(38-26)22(3)37-32(41)28-21(2)36-20-24-14-11-19-35-30(24)28;1-19(35-30(41)26-27(32)37-24-15-7-17-34-39(24)26)28-36-22-13-5-9-20(10-6-16-33-29(40)23-14-8-18-43-23)25(22)31(42)38(28)21-11-3-2-4-12-21;1-19-25(27-22(18-32-19)12-8-16-31-27)29(37)34-20(2)28-35-24-15-7-10-21(11-9-17-33-41(3,39)40)26(24)30(38)36(28)23-13-5-4-6-14-23/h4-7,10-11,13-17,19-20,22H,1,9,18H2,2-3H3,(H,34,40)(H,37,41);2-5,7,9,11-13,15,17,19,23H,8,14,16,18,32H2,1H3,(H,33,40)(H,35,41);4-8,10,12-16,18,20,33H,17H2,1-3H3,(H,34,37)/t22-;19-,23+;20-/m000/s1
InChIKeyLREBXLPRPSEXBE-GUMXYNSXSA-N
XLogP9.35
TPSA413.34 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001699.89
LogP ≤ 59.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide (CID 159432578) is 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide is C=CC(=O)NCCC#Cc1cccc2nc([C@H](C)NC(=O)c3c(C)ncc4cccnc34)n(-c3ccccc3)c(=O)c12.C[C@H](NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1.Cc1ncc2cccnc2c1C(=O)N[C@@H](C)c1nc2cccc(C#CCNS(C)(=O)=O)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?
The InChIKey is LREBXLPRPSEXBE-GUMXYNSXSA-N. The full InChI is InChI=1S/C33H28N6O3.C31H28N8O4.C30H26N6O4S/c1-4-27(40)34-18-9-8-12-23-13-10-17-26-29(23)33(42)39(25-15-6-5-7-16-25)31(38-26)22(3)37-32(41)28-21(2)36-20-24-14-11-19-35-30(24)28;1-19(35-30(41)26-27(32)37-24-15-7-17-34-39(24)26)28-36-22-13-5-9-20(10-6-16-33-29(40)23-14-8-18-43-23)25(22)31(42)38(28)21-11-3-2-4-12-21;1-19-25(27-22(18-32-19)12-8-16-31-27)29(37)34-20(2)28-35-24-15-7-10-21(11-9-17-33-41(3,39)40)26(24)30(38)36(28)23-13-5-4-6-14-23/h4-7,10-11,13-17,19-20,22H,1,9,18H2,2-3H3,(H,34,40)(H,37,41);2-5,7,9,11-13,15,17,19,23H,8,14,16,18,32H2,1H3,(H,33,40)(H,35,41);4-8,10,12-16,18,20,33H,17H2,1-3H3,(H,34,37)/t22-;19-,23+;20-/m000/s1.
What are the key properties of 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?
2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide has a molecular weight of 1699.89 g/mol, XLogP of 9.35, 19 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[5-[3-(methanesulfonamido)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methyl-1,6-naphthyridine-8-carboxamide;7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[4-(prop-2-enoylamino)but-1-ynyl]quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 159432578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).