(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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen

C94H98Cl2N26O11S5 — CID 161470236

About (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen

(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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen (PubChem CID 161470236) has the molecular formula C94H98Cl2N26O11S5 and a molecular weight of 1999.23 g/mol. Its IUPAC name is (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;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: (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen
• PubChem CID: 161470236
• Molecular Formula: C94H98Cl2N26O11S5
• Molecular Weight: 1999.23 g/mol
• Exact Mass: 1996.59
• IUPAC Name: (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;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)O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(C(O)C(=O)OCC)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(C(O)CCOC)s2)nc1Nc1cc(C2CC2)[nH]n1.NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(-c4ccccc4)[nH]n3)n2)s1.OC1/C=C\c2c(n[nH]c2C2CC2)Nc2nc(ncc2Cl)-c2ccccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H19N5O3S.C20H21N5O2S.C19H16ClN5O.C18H15N5O3S.C17H13ClN6O2S2.7H2/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;1-3-12-11-21-20(17-7-6-16(28-17)15(26)8-9-27-2)23-19(12)22-18-10-14(24-25-18)13-4-5-13;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;1-2-9-8-19-17(13-6-5-12(27-13)15(24)18(25)26)21-16(9)20-14-7-11(22-23-14)10-3-4-10;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;;;;;;;/h1,7-10,12,17,26H,4-6H2,2H3,(H2,21,22,23,24,25);1,6-7,10-11,13,15,26H,4-5,8-9H2,2H3,(H2,21,22,23,24,25);1-4,7-10,15,26H,5-6H2,(H2,21,22,23,24,25);1,5-8,10,15,24H,3-4H2,(H,25,26)(H2,19,20,21,22,23);1-9H,(H2,19,25,26)(H2,20,21,22,23,24);7*1H/b;;8-7-
• InChIKey: WCZCYNMVHRTLPC-MHIKUHMZSA-N
• XLogP: 18.94
• TPSA: 546.36 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1999.23
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	16
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 (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;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 (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen (CID 161470236) is (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;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 (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;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 (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;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)O)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(C(O)C(=O)OCC)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(C(O)CCOC)s2)nc1Nc1cc(C2CC2)[nH]n1.NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(-c4ccccc4)[nH]n3)n2)s1.OC1/C=C\c2c(n[nH]c2C2CC2)Nc2nc(ncc2Cl)-c2ccccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;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 WCZCYNMVHRTLPC-MHIKUHMZSA-N. The full InChI is InChI=1S/C20H19N5O3S.C20H21N5O2S.C19H16ClN5O.C18H15N5O3S.C17H13ClN6O2S2.7H2/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;1-3-12-11-21-20(17-7-6-16(28-17)15(26)8-9-27-2)23-19(12)22-18-10-14(24-25-18)13-4-5-13;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;1-2-9-8-19-17(13-6-5-12(27-13)15(24)18(25)26)21-16(9)20-14-7-11(22-23-14)10-3-4-10;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;;;;;;;/h1,7-10,12,17,26H,4-6H2,2H3,(H2,21,22,23,24,25);1,6-7,10-11,13,15,26H,4-5,8-9H2,2H3,(H2,21,22,23,24,25);1-4,7-10,15,26H,5-6H2,(H2,21,22,23,24,25);1,5-8,10,15,24H,3-4H2,(H,25,26)(H2,19,20,21,22,23);1-9H,(H2,19,25,26)(H2,20,21,22,23,24);7*1H/b;;8-7-;;;;;;;;;.

What are the key properties of (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;ethyl 2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;molecular hydrogen?

(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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;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 1999.23 g/mol, XLogP of 18.94, 27 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (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;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetic acid;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol;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 161470236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).