tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine

C71H78Cl4FN19O10S3 — CID 165102463

About tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine

tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine (PubChem CID 165102463) has the molecular formula C71H78Cl4FN19O10S3 and a molecular weight of 1614.54 g/mol. Its IUPAC name is tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine
• PubChem CID: 165102463
• Molecular Formula: C71H78Cl4FN19O10S3
• Molecular Weight: 1614.54 g/mol
• Exact Mass: 1611.41
• IUPAC Name: tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine
• SMILES: CC(C(=O)OC(C)(C)C)N1CCc2sc(-c3nc(Cl)ncc3Cl)cc2C1=O.CC(C(=O)OC(C)(C)C)N1CCc2sc(-c3nc(Nc4ccnn4C)ncc3Cl)cc2C1=O.COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3sc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)c1.Cn1nccc1N
• InChI: InChI=1S/C27H27ClFN7O4S.C22H25ClN6O3S.C18H19Cl2N3O3S.C4H7N3/c1-14(25(38)32-20(13-37)15-8-16(29)10-17(9-15)40-3)36-7-5-21-18(26(36)39)11-22(41-21)24-19(28)12-30-27(34-24)33-23-4-6-31-35(23)2;1-12(20(31)32-22(2,3)4)29-9-7-15-13(19(29)30)10-16(33-15)18-14(23)11-24-21(27-18)26-17-6-8-25-28(17)5;1-9(16(25)26-18(2,3)4)23-6-5-12-10(15(23)24)7-13(27-12)14-11(19)8-21-17(20)22-14;1-7-4(5)2-3-6-7/h4,6,8-12,14,20,37H,5,7,13H2,1-3H3,(H,32,38)(H,30,33,34);6,8,10-12H,7,9H2,1-5H3,(H,24,26,27);7-9H,5-6H2,1-4H3;2-3H,5H2,1H3/t14-,20-;;;/m1.../s1
• InChIKey: YOJZCKDJXNMIMI-CKUSWGEWSA-N
• XLogP: 12.03
• TPSA: 352.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1614.54
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine?

The IUPAC name of tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine (CID 165102463) is tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine.

What is the SMILES notation for tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine?

The canonical SMILES for tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine is CC(C(=O)OC(C)(C)C)N1CCc2sc(-c3nc(Cl)ncc3Cl)cc2C1=O.CC(C(=O)OC(C)(C)C)N1CCc2sc(-c3nc(Nc4ccnn4C)ncc3Cl)cc2C1=O.COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3sc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)c1.Cn1nccc1N.

What is the InChIKey of tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine?

The InChIKey is YOJZCKDJXNMIMI-CKUSWGEWSA-N. The full InChI is InChI=1S/C27H27ClFN7O4S.C22H25ClN6O3S.C18H19Cl2N3O3S.C4H7N3/c1-14(25(38)32-20(13-37)15-8-16(29)10-17(9-15)40-3)36-7-5-21-18(26(36)39)11-22(41-21)24-19(28)12-30-27(34-24)33-23-4-6-31-35(23)2;1-12(20(31)32-22(2,3)4)29-9-7-15-13(19(29)30)10-16(33-15)18-14(23)11-24-21(27-18)26-17-6-8-25-28(17)5;1-9(16(25)26-18(2,3)4)23-6-5-12-10(15(23)24)7-13(27-12)14-11(19)8-21-17(20)22-14;1-7-4(5)2-3-6-7/h4,6,8-12,14,20,37H,5,7,13H2,1-3H3,(H,32,38)(H,30,33,34);6,8,10-12H,7,9H2,1-5H3,(H,24,26,27);7-9H,5-6H2,1-4H3;2-3H,5H2,1H3/t14-,20-;;;/m1.../s1.

What are the key properties of tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine?

tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine has a molecular weight of 1614.54 g/mol, XLogP of 12.03, 17 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoate;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-methylpyrazol-3-amine is sourced from PubChem (CID 165102463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).