2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen

C69H77Cl4N23O7S3 — CID 158600152

IUPAC2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen
SMILESC#Cc1cnc(-c2ccc(Cl)c(C(N)=O)c2)nc1Nc1cc(C2CC2)[nH]n1.CN(CCO)S(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.CNS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1.Oc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H15ClN6O.C17H19ClN6O3S2.C17H17ClN6O2S.C16H14ClN5O.6H2/c1-2-10-9-22-18(12-5-6-14(20)13(7-12)17(21)27)24-19(10)23-16-8-15(25-26-16)11-3-4-11;1-24(6-7-25)29(26,27)15-5-4-13(28-15)17-19-9-11(18)16(21-17)20-14-8-12(22-23-14)10-2-3-10;1-19-27(25,26)12-4-2-3-11(7-12)16-20-9-13(18)17(22-16)21-15-8-14(23-24-15)10-5-6-10;17-12-8-18-15(10-3-5-11(23)6-4-10)20-16(12)19-14-7-13(21-22-14)9-1-2-9;;;;;;/h1,5-9,11H,3-4H2,(H2,21,27)(H2,22,23,24,25,26);4-5,8-10,25H,2-3,6-7H2,1H3,(H2,19,20,21,22,23);2-4,7-10,19H,5-6H2,1H3,(H2,20,21,22,23,24);3-9,23H,1-2H2,(H2,18,19,20,21,22);6*1H
InChIKeyHVNNAKDWHVHGCR-UHFFFAOYSA-N
MW1578.54 g/mol
LogP14.41
Rot. Bonds23

About 2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen

2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen (PubChem CID 158600152) has the molecular formula C69H77Cl4N23O7S3 and a molecular weight of 1578.54 g/mol. Its IUPAC name is 2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen.

Molecular Properties

Compound Name2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen
PubChem CID158600152
Molecular FormulaC69H77Cl4N23O7S3
Molecular Weight1578.54 g/mol
Exact Mass1575.43
IUPAC Name2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen
SMILESC#Cc1cnc(-c2ccc(Cl)c(C(N)=O)c2)nc1Nc1cc(C2CC2)[nH]n1.CN(CCO)S(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.CNS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1.Oc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H15ClN6O.C17H19ClN6O3S2.C17H17ClN6O2S.C16H14ClN5O.6H2/c1-2-10-9-22-18(12-5-6-14(20)13(7-12)17(21)27)24-19(10)23-16-8-15(25-26-16)11-3-4-11;1-24(6-7-25)29(26,27)15-5-4-13(28-15)17-19-9-11(18)16(21-17)20-14-8-12(22-23-14)10-2-3-10;1-19-27(25,26)12-4-2-3-11(7-12)16-20-9-13(18)17(22-16)21-15-8-14(23-24-15)10-5-6-10;17-12-8-18-15(10-3-5-11(23)6-4-10)20-16(12)19-14-7-13(21-22-14)9-1-2-9;;;;;;/h1,5-9,11H,3-4H2,(H2,21,27)(H2,22,23,24,25,26);4-5,8-10,25H,2-3,6-7H2,1H3,(H2,19,20,21,22,23);2-4,7-10,19H,5-6H2,1H3,(H2,20,21,22,23,24);3-9,23H,1-2H2,(H2,18,19,20,21,22);6*1H
InChIKeyHVNNAKDWHVHGCR-UHFFFAOYSA-N
XLogP14.41
TPSA433.06 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001578.54
LogP ≤ 514.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen?
The IUPAC name of 2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen (CID 158600152) is 2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen.
What is the SMILES notation for 2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen?
The canonical SMILES for 2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen is C#Cc1cnc(-c2ccc(Cl)c(C(N)=O)c2)nc1Nc1cc(C2CC2)[nH]n1.CN(CCO)S(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.CNS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1.Oc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen?
The InChIKey is HVNNAKDWHVHGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O.C17H19ClN6O3S2.C17H17ClN6O2S.C16H14ClN5O.6H2/c1-2-10-9-22-18(12-5-6-14(20)13(7-12)17(21)27)24-19(10)23-16-8-15(25-26-16)11-3-4-11;1-24(6-7-25)29(26,27)15-5-4-13(28-15)17-19-9-11(18)16(21-17)20-14-8-12(22-23-14)10-2-3-10;1-19-27(25,26)12-4-2-3-11(7-12)16-20-9-13(18)17(22-16)21-15-8-14(23-24-15)10-5-6-10;17-12-8-18-15(10-3-5-11(23)6-4-10)20-16(12)19-14-7-13(21-22-14)9-1-2-9;;;;;;/h1,5-9,11H,3-4H2,(H2,21,27)(H2,22,23,24,25,26);4-5,8-10,25H,2-3,6-7H2,1H3,(H2,19,20,21,22,23);2-4,7-10,19H,5-6H2,1H3,(H2,20,21,22,23,24);3-9,23H,1-2H2,(H2,18,19,20,21,22);6*1H.
What are the key properties of 2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen?
2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen has a molecular weight of 1578.54 g/mol, XLogP of 14.41, 23 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]benzamide;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylthiophene-2-sulfonamide;3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methylbenzenesulfonamide;4-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenol;molecular hydrogen is sourced from PubChem (CID 158600152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).