(4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide

C93H115N21O8S4 — CID 157135646

IUPAC(4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CCN1c1cc(C(=O)CC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.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(S(C)(=O)=O)C2)c1
InChIInChI=1S/C32H39N7O4S2.C31H39N7O2S.C30H37N7O2S/c1-5-36(6-2)21(3)9-10-28(40)22-16-26(24-18-33-39-14-11-25(35-31(24)39)29-8-7-15-44-29)34-30(17-22)38-13-12-27(38)32(41)37-19-23(20-37)45(4,42)43;1-5-14-32-31(40)26-13-15-37(26)29-19-22(27(39)11-10-21(4)36(6-2)7-3)18-25(34-29)23-20-33-38-16-12-24(35-30(23)38)28-9-8-17-41-28;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/h7-8,11,14-18,21,23,27H,5-6,9-10,12-13,19-20H2,1-4H3;8-9,12,16-21,26H,5-7,10-11,13-15H2,1-4H3,(H,32,40);8-9,12,15-20,25H,6-7,10-11,13-14H2,1-5H3/t21-,27-;21-,26-;20-,25-/m000/s1
InChIKeyAJOXCNUOSYERNN-BSYICNNHSA-N
MW1783.35 g/mol
LogP14.24
Rot. Bonds36

About (4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide

(4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide (PubChem CID 157135646) has the molecular formula C93H115N21O8S4 and a molecular weight of 1783.35 g/mol. Its IUPAC name is (4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide.

Molecular Properties

Compound Name(4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide
PubChem CID157135646
Molecular FormulaC93H115N21O8S4
Molecular Weight1783.35 g/mol
Exact Mass1781.81
IUPAC Name(4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CCN1c1cc(C(=O)CC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.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(S(C)(=O)=O)C2)c1
InChIInChI=1S/C32H39N7O4S2.C31H39N7O2S.C30H37N7O2S/c1-5-36(6-2)21(3)9-10-28(40)22-16-26(24-18-33-39-14-11-25(35-31(24)39)29-8-7-15-44-29)34-30(17-22)38-13-12-27(38)32(41)37-19-23(20-37)45(4,42)43;1-5-14-32-31(40)26-13-15-37(26)29-19-22(27(39)11-10-21(4)36(6-2)7-3)18-25(34-29)23-20-33-38-16-12-24(35-30(23)38)28-9-8-17-41-28;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/h7-8,11,14-18,21,23,27H,5-6,9-10,12-13,19-20H2,1-4H3;8-9,12,16-21,26H,5-7,10-11,13-15H2,1-4H3,(H,32,40);8-9,12,15-20,25H,6-7,10-11,13-14H2,1-5H3/t21-,27-;21-,26-;20-,25-/m000/s1
InChIKeyAJOXCNUOSYERNN-BSYICNNHSA-N
XLogP14.24
TPSA303.75 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds36
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001783.35
LogP ≤ 514.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Analyze (4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide with MolForge

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Related Compounds

US10100058, Example 275
CID 134539929
US10100058, Example 281
CID 134539522
US10100058, Example 284
CID 134539704
US10100058, Example 294
CID 134539728
US10100058, Example 282
CID 134539776
US10100058, Example 283
CID 134540057
US10100058, Example 356A
CID 134539414
US10100058, Example 356
CID 134539415
US10100058, Example 293
CID 134539456
US10100058, Example 310
CID 134539462
US10100058, Example 279
CID 134539489
US10100058, Example 198
CID 134539496

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide?
The IUPAC name of (4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide (CID 157135646) is (4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide.
What is the SMILES notation for (4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide?
The canonical SMILES for (4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide is CCCNC(=O)[C@@H]1CCN1c1cc(C(=O)CC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.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(S(C)(=O)=O)C2)c1.
What is the InChIKey of (4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide?
The InChIKey is AJOXCNUOSYERNN-BSYICNNHSA-N. The full InChI is InChI=1S/C32H39N7O4S2.C31H39N7O2S.C30H37N7O2S/c1-5-36(6-2)21(3)9-10-28(40)22-16-26(24-18-33-39-14-11-25(35-31(24)39)29-8-7-15-44-29)34-30(17-22)38-13-12-27(38)32(41)37-19-23(20-37)45(4,42)43;1-5-14-32-31(40)26-13-15-37(26)29-19-22(27(39)11-10-21(4)36(6-2)7-3)18-25(34-29)23-20-33-38-16-12-24(35-30(23)38)28-9-8-17-41-28;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/h7-8,11,14-18,21,23,27H,5-6,9-10,12-13,19-20H2,1-4H3;8-9,12,16-21,26H,5-7,10-11,13-15H2,1-4H3,(H,32,40);8-9,12,15-20,25H,6-7,10-11,13-14H2,1-5H3/t21-,27-;21-,26-;20-,25-/m000/s1.
What are the key properties of (4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide?
(4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide has a molecular weight of 1783.35 g/mol, XLogP of 14.24, 36 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(diethylamino)-1-[2-[(2S)-2-(3-methylsulfonylazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;(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-propylazetidine-2-carboxamide is sourced from PubChem (CID 157135646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).