5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen

C87H86Cl4N28O10S7 — CID 159969864

About 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen

5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen (PubChem CID 159969864) has the molecular formula C87H86Cl4N28O10S7 and a molecular weight of 2050.11 g/mol. Its IUPAC name is 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen.

Molecular Properties

• Compound Name: 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen
• PubChem CID: 159969864
• Molecular Formula: C87H86Cl4N28O10S7
• Molecular Weight: 2050.11 g/mol
• Exact Mass: 2046.39
• IUPAC Name: 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen
• SMILES: C#Cc1cnc(-c2ccc(C(O)C(=O)OCC)s2)nc1Nc1cc(C2CC2)[nH]n1.CC(C)(C)c1cc(Nc2nc(-c3ccc(S(N)(=O)=O)s3)ncc2Cl)n[nH]1.NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(-c4ccccc4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCCC4)[nH]n3)n2)s1.OC1/C=C\c2c(n[nH]c2C2CC2)Nc2nc(ncc2Cl)-c2ccccc21.[H][H].[H][H]
• InChI: InChI=1S/C20H19N5O3S.C19H16ClN5O.C17H13ClN6O2S2.C16H17ClN6O2S2.C15H17ClN6O2S2.2H2/c1-3-11-10-21-19(15-8-7-14(29-15)17(26)20(27)28-4-2)23-18(11)22-16-9-13(24-25-16)12-5-6-12;20-14-9-21-17-12-4-2-1-3-11(12)15(26)8-7-13-16(10-5-6-10)24-25-18(13)23-19(14)22-17;18-11-9-20-17(13-6-7-15(27-13)28(19,25)26)22-16(11)21-14-8-12(23-24-14)10-4-2-1-3-5-10;17-10-8-19-16(12-5-6-14(26-12)27(18,24)25)21-15(10)20-13-7-11(22-23-13)9-3-1-2-4-9;1-15(2,3)10-6-11(22-21-10)19-13-8(16)7-18-14(20-13)9-4-5-12(25-9)26(17,23)24;;/h1,7-10,12,17,26H,4-6H2,2H3,(H2,21,22,23,24,25);1-4,7-10,15,26H,5-6H2,(H2,21,22,23,24,25);1-9H,(H2,19,25,26)(H2,20,21,22,23,24);5-9H,1-4H2,(H2,18,24,25)(H2,19,20,21,22,23);4-7H,1-3H3,(H2,17,23,24)(H2,18,19,20,21,22);2*1H/b;8-7-
• InChIKey: OEKGRGJPVXVRBZ-GKLTYDRJSA-N
• XLogP: 18.36
• TPSA: 579.69 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.11
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen?

The IUPAC name of 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen (CID 159969864) is 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen.

What is the SMILES notation for 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen?

The canonical SMILES for 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen is C#Cc1cnc(-c2ccc(C(O)C(=O)OCC)s2)nc1Nc1cc(C2CC2)[nH]n1.CC(C)(C)c1cc(Nc2nc(-c3ccc(S(N)(=O)=O)s3)ncc2Cl)n[nH]1.NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(-c4ccccc4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCCC4)[nH]n3)n2)s1.OC1/C=C\c2c(n[nH]c2C2CC2)Nc2nc(ncc2Cl)-c2ccccc21.[H][H].[H][H].

What is the InChIKey of 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen?

The InChIKey is OEKGRGJPVXVRBZ-GKLTYDRJSA-N. The full InChI is InChI=1S/C20H19N5O3S.C19H16ClN5O.C17H13ClN6O2S2.C16H17ClN6O2S2.C15H17ClN6O2S2.2H2/c1-3-11-10-21-19(15-8-7-14(29-15)17(26)20(27)28-4-2)23-18(11)22-16-9-13(24-25-16)12-5-6-12;20-14-9-21-17-12-4-2-1-3-11(12)15(26)8-7-13-16(10-5-6-10)24-25-18(13)23-19(14)22-17;18-11-9-20-17(13-6-7-15(27-13)28(19,25)26)22-16(11)21-14-8-12(23-24-14)10-4-2-1-3-5-10;17-10-8-19-16(12-5-6-14(26-12)27(18,24)25)21-15(10)20-13-7-11(22-23-13)9-3-1-2-4-9;1-15(2,3)10-6-11(22-21-10)19-13-8(16)7-18-14(20-13)9-4-5-12(25-9)26(17,23)24;;/h1,7-10,12,17,26H,4-6H2,2H3,(H2,21,22,23,24,25);1-4,7-10,15,26H,5-6H2,(H2,21,22,23,24,25);1-9H,(H2,19,25,26)(H2,20,21,22,23,24);5-9H,1-4H2,(H2,18,24,25)(H2,19,20,21,22,23);4-7H,1-3H3,(H2,17,23,24)(H2,18,19,20,21,22);2*1H/b;8-7-;;;;;.

What are the key properties of 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen?

5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen has a molecular weight of 2050.11 g/mol, XLogP of 18.36, 22 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide;5-[5-chloro-4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;(9Z)-18-chloro-12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,9,11,14,17(21),18-nonaen-8-ol;5-[5-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen is sourced from PubChem (CID 159969864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).