2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen

C69H71Cl3N21O11S3- — CID 162154843

IUPAC2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen
SMILESC#Cc1cnc(N2CCCC2C(=O)[O-])nc1Nc1cc(C2CC2)[nH]n1.CCOC(=O)C(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.CCOC(=O)C(O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.O=C(O)C(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C18H18ClN5O3S.C18H16ClN5O3S.C17H18N6O2.C16H12ClN5O3S.4H2/c2*1-2-27-18(26)15(25)12-5-6-13(28-12)17-20-8-10(19)16(22-17)21-14-7-11(23-24-14)9-3-4-9;1-2-10-9-18-17(23-7-3-4-13(23)16(24)25)20-15(10)19-14-8-12(21-22-14)11-5-6-11;17-8-6-18-15(11-4-3-10(26-11)13(23)16(24)25)20-14(8)19-12-5-9(21-22-12)7-1-2-7;;;;/h5-9,15,25H,2-4H2,1H3,(H2,20,21,22,23,24);5-9H,2-4H2,1H3,(H2,20,21,22,23,24);1,8-9,11,13H,3-7H2,(H,24,25)(H2,18,19,20,21,22);3-7H,1-2H2,(H,24,25)(H2,18,19,20,21,22);4*1H/p-1
InChIKeyZLRMJDDTAXQSBN-UHFFFAOYSA-M
MW1573.02 g/mol
LogP12.72
Rot. Bonds25

About 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen

2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen (PubChem CID 162154843) has the molecular formula C69H71Cl3N21O11S3- and a molecular weight of 1573.02 g/mol. Its IUPAC name is 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen.

Molecular Properties

Compound Name2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen
PubChem CID162154843
Molecular FormulaC69H71Cl3N21O11S3-
Molecular Weight1573.02 g/mol
Exact Mass1570.39
IUPAC Name2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen
SMILESC#Cc1cnc(N2CCCC2C(=O)[O-])nc1Nc1cc(C2CC2)[nH]n1.CCOC(=O)C(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.CCOC(=O)C(O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.O=C(O)C(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C18H18ClN5O3S.C18H16ClN5O3S.C17H18N6O2.C16H12ClN5O3S.4H2/c2*1-2-27-18(26)15(25)12-5-6-13(28-12)17-20-8-10(19)16(22-17)21-14-7-11(23-24-14)9-3-4-9;1-2-10-9-18-17(23-7-3-4-13(23)16(24)25)20-15(10)19-14-8-12(21-22-14)11-5-6-11;17-8-6-18-15(11-4-3-10(26-11)13(23)16(24)25)20-14(8)19-12-5-9(21-22-12)7-1-2-7;;;;/h5-9,15,25H,2-4H2,1H3,(H2,20,21,22,23,24);5-9H,2-4H2,1H3,(H2,20,21,22,23,24);1,8-9,11,13H,3-7H2,(H,24,25)(H2,18,19,20,21,22);3-7H,1-2H2,(H,24,25)(H2,18,19,20,21,22);4*1H/p-1
InChIKeyZLRMJDDTAXQSBN-UHFFFAOYSA-M
XLogP12.72
TPSA453.60 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001573.02
LogP ≤ 512.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen?
The IUPAC name of 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen (CID 162154843) is 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen.
What is the SMILES notation for 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen?
The canonical SMILES for 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen is C#Cc1cnc(N2CCCC2C(=O)[O-])nc1Nc1cc(C2CC2)[nH]n1.CCOC(=O)C(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.CCOC(=O)C(O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.O=C(O)C(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen?
The InChIKey is ZLRMJDDTAXQSBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClN5O3S.C18H16ClN5O3S.C17H18N6O2.C16H12ClN5O3S.4H2/c2*1-2-27-18(26)15(25)12-5-6-13(28-12)17-20-8-10(19)16(22-17)21-14-7-11(23-24-14)9-3-4-9;1-2-10-9-18-17(23-7-3-4-13(23)16(24)25)20-15(10)19-14-8-12(21-22-14)11-5-6-11;17-8-6-18-15(11-4-3-10(26-11)13(23)16(24)25)20-14(8)19-12-5-9(21-22-12)7-1-2-7;;;;/h5-9,15,25H,2-4H2,1H3,(H2,20,21,22,23,24);5-9H,2-4H2,1H3,(H2,20,21,22,23,24);1,8-9,11,13H,3-7H2,(H,24,25)(H2,18,19,20,21,22);3-7H,1-2H2,(H,24,25)(H2,18,19,20,21,22);4*1H/p-1.
What are the key properties of 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen?
2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen has a molecular weight of 1573.02 g/mol, XLogP of 12.72, 25 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetic acid;1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidine-2-carboxylate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-hydroxyacetate;ethyl 2-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]-2-oxoacetate;molecular hydrogen is sourced from PubChem (CID 162154843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).