About (4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one
(4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one (PubChem CID 159122287) has the molecular formula C148H177FN34O12S6
and a molecular weight of 2835.67 g/mol. Its IUPAC name is (4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one.
Frequently Asked Questions
What is the IUPAC name of (4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one?
The IUPAC name of (4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one (CID 159122287) is (4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one.
What is the SMILES notation for (4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one?
The canonical SMILES for (4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one is C=S(C)(=O)C1CN(C(=O)[C@@H]2CCN2c2cc(C(=O)CC[C@H](C)N(CC)CC)cc(-c3cnn4ccc(-c5cccs5)nc34)n2)C1.CCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)N(C)C)c1.CCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)N2CC(NS(C)(=O)=O)C2)c1.CCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NCCF)c1.CN(C)CCCC(=O)c1ccnc(-c2cnn3ccc(-c4ccccc4)nc23)c1.
What is the InChIKey of (4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one?
The InChIKey is KFVPVNPGNBMUAA-XXJWWDKWSA-N. The full InChI is InChI=1S/C33H41N7O3S2.C32H40N8O4S2.C30H36FN7O2S.C30H37N7O2S.C23H23N5O/c1-6-37(7-2)22(3)10-11-29(41)23-17-27(25-19-34-40-15-12-26(36-32(25)40)30-9-8-16-44-30)35-31(18-23)39-14-13-28(39)33(42)38-20-24(21-38)45(4,5)43;1-5-37(6-2)21(3)9-10-28(41)22-16-26(24-18-33-40-14-11-25(35-31(24)40)29-8-7-15-45-29)34-30(17-22)39-13-12-27(39)32(42)38-19-23(20-38)36-46(4,43)44;1-4-36(5-2)20(3)8-9-26(39)21-17-24(34-28(18-21)37-14-11-25(37)30(40)32-13-12-31)22-19-33-38-15-10-23(35-29(22)38)27-7-6-16-41-27;1-6-35(7-2)20(3)10-11-26(38)21-17-24(32-28(18-21)36-14-13-25(36)30(39)34(4)5)22-19-31-37-15-12-23(33-29(22)37)27-9-8-16-40-27;1-27(2)13-6-9-22(29)18-10-12-24-21(15-18)19-16-25-28-14-11-20(26-23(19)28)17-7-4-3-5-8-17/h8-9,12,15-19,22,24,28H,4,6-7,10-11,13-14,20-21H2,1-3,5H3;7-8,11,14-18,21,23,27,36H,5-6,9-10,12-13,19-20H2,1-4H3;6-7,10,15-20,25H,4-5,8-9,11-14H2,1-3H3,(H,32,40);8-9,12,15-20,25H,6-7,10-11,13-14H2,1-5H3;3-5,7-8,10-12,14-16H,6,9,13H2,1-2H3/t22-,28-,45?;21-,27-;2*20-,25-;/m0000./s1.
What are the key properties of (4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one?
(4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one has a molecular weight of 2835.67 g/mol, XLogP of 21.64, 56 rotatable bonds, 2 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one is sourced from PubChem (CID 159122287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).