benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen

C84H97ClN24O7S2 — CID 159796642

IUPACbenzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen
SMILESC#Cc1cnc(N2CCCN(C(C)=O)CC2)nc1Nc1cc(C2CC2)[nH]n1.CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.OC1/C=C\c2c(n[nH]c2C2CC2)Nc2ccnc(n2)-c2ccccc21.OC1CCc2c(n[nH]c2C2CC2)Nc2ccnc(n2)-c2ccccc21.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30ClN7O4S2.C19H23N7O.C19H19N5O.C19H17N5O.4H2/c1-27(2,3)34-41(37,38)23-10-9-21(40-23)25-29-14-19(28)24(31-25)30-22-13-20(32-33-22)18-11-12-35(15-18)26(36)39-16-17-7-5-4-6-8-17;1-3-14-12-20-19(26-8-4-7-25(9-10-26)13(2)27)22-18(14)21-17-11-16(23-24-17)15-5-6-15;2*25-15-8-7-14-17(11-5-6-11)23-24-19(14)22-16-9-10-20-18(21-16)13-4-2-1-3-12(13)15;;;;/h4-10,13-14,18,34H,11-12,15-16H2,1-3H3,(H2,29,30,31,32,33);1,11-12,15H,4-10H2,2H3,(H2,20,21,22,23,24);1-4,9-11,15,25H,5-8H2,(H2,20,21,22,23,24);1-4,7-11,15,25H,5-6H2,(H2,20,21,22,23,24);4*1H/b;;;8-7-;;;;
InChIKeyNJGGNYFFVOGYIS-HPIXNKIJSA-N
MW1654.45 g/mol
LogP15.39
Rot. Bonds14

About benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen

benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen (PubChem CID 159796642) has the molecular formula C84H97ClN24O7S2 and a molecular weight of 1654.45 g/mol. Its IUPAC name is benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound Namebenzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen
PubChem CID159796642
Molecular FormulaC84H97ClN24O7S2
Molecular Weight1654.45 g/mol
Exact Mass1652.71
IUPAC Namebenzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen
SMILESC#Cc1cnc(N2CCCN(C(C)=O)CC2)nc1Nc1cc(C2CC2)[nH]n1.CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.OC1/C=C\c2c(n[nH]c2C2CC2)Nc2ccnc(n2)-c2ccccc21.OC1CCc2c(n[nH]c2C2CC2)Nc2ccnc(n2)-c2ccccc21.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30ClN7O4S2.C19H23N7O.C19H19N5O.C19H17N5O.4H2/c1-27(2,3)34-41(37,38)23-10-9-21(40-23)25-29-14-19(28)24(31-25)30-22-13-20(32-33-22)18-11-12-35(15-18)26(36)39-16-17-7-5-4-6-8-17;1-3-14-12-20-19(26-8-4-7-25(9-10-26)13(2)27)22-18(14)21-17-11-16(23-24-17)15-5-6-15;2*25-15-8-7-14-17(11-5-6-11)23-24-19(14)22-16-9-10-20-18(21-16)13-4-2-1-3-12(13)15;;;;/h4-10,13-14,18,34H,11-12,15-16H2,1-3H3,(H2,29,30,31,32,33);1,11-12,15H,4-10H2,2H3,(H2,20,21,22,23,24);1-4,9-11,15,25H,5-8H2,(H2,20,21,22,23,24);1-4,7-11,15,25H,5-6H2,(H2,20,21,22,23,24);4*1H/b;;;8-7-;;;;
InChIKeyNJGGNYFFVOGYIS-HPIXNKIJSA-N
XLogP15.39
TPSA405.68 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001654.45
LogP ≤ 515.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen?
The IUPAC name of benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen (CID 159796642) is benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen.
What is the SMILES notation for benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen?
The canonical SMILES for benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen is C#Cc1cnc(N2CCCN(C(C)=O)CC2)nc1Nc1cc(C2CC2)[nH]n1.CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.OC1/C=C\c2c(n[nH]c2C2CC2)Nc2ccnc(n2)-c2ccccc21.OC1CCc2c(n[nH]c2C2CC2)Nc2ccnc(n2)-c2ccccc21.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen?
The InChIKey is NJGGNYFFVOGYIS-HPIXNKIJSA-N. The full InChI is InChI=1S/C27H30ClN7O4S2.C19H23N7O.C19H19N5O.C19H17N5O.4H2/c1-27(2,3)34-41(37,38)23-10-9-21(40-23)25-29-14-19(28)24(31-25)30-22-13-20(32-33-22)18-11-12-35(15-18)26(36)39-16-17-7-5-4-6-8-17;1-3-14-12-20-19(26-8-4-7-25(9-10-26)13(2)27)22-18(14)21-17-11-16(23-24-17)15-5-6-15;2*25-15-8-7-14-17(11-5-6-11)23-24-19(14)22-16-9-10-20-18(21-16)13-4-2-1-3-12(13)15;;;;/h4-10,13-14,18,34H,11-12,15-16H2,1-3H3,(H2,29,30,31,32,33);1,11-12,15H,4-10H2,2H3,(H2,20,21,22,23,24);1-4,9-11,15,25H,5-8H2,(H2,20,21,22,23,24);1-4,7-11,15,25H,5-6H2,(H2,20,21,22,23,24);4*1H/b;;;8-7-;;;;.
What are the key properties of benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen?
benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen has a molecular weight of 1654.45 g/mol, XLogP of 15.39, 14 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[[2-[5-(tert-butylsulfamoyl)thiophen-2-yl]-5-chloropyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(9Z)-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;12-cyclopropyl-13,14,16,20,21-pentazatetracyclo[15.3.1.02,7.011,15]henicosa-1(20),2,4,6,11,14,17(21),18-octaen-8-ol;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-1,4-diazepan-1-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 159796642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).