acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride

C77H91Cl3IN24O7P — CID 158504859

IUPACacetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride
SMILESC.CC(=O)NN.CCC(C)n1ncc2nc(-c3nnc(C)o3)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21.CCC(C)n1ncc2nc(C(=O)NNC(C)=O)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21.CCC(C)n1ncc2nc(C(=O)O)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21.CI.O=P(Cl)(Cl)Cl
InChIInChI=1S/C25H28N8O2.C25H26N8O.C23H24N6O2.C2H6N2O.CH3I.CH4.Cl3OP/c1-4-14(2)33-22-20(13-27-33)28-24(25(35)32-31-15(3)34)30-23(22)29-21(16-9-10-16)18-11-17-7-5-6-8-19(17)26-12-18;1-4-14(2)33-22-20(13-27-33)28-24(25-32-31-15(3)34-25)30-23(22)29-21(16-9-10-16)18-11-17-7-5-6-8-19(17)26-12-18;1-3-13(2)29-20-18(12-25-29)26-22(23(30)31)28-21(20)27-19(14-8-9-14)16-10-15-6-4-5-7-17(15)24-11-16;1-2(5)4-3;1-2;;1-5(2,3)4/h5-8,11-14,16,21H,4,9-10H2,1-3H3,(H,31,34)(H,32,35)(H,28,29,30);5-8,11-14,16,21H,4,9-10H2,1-3H3,(H,28,29,30);4-7,10-14,19H,3,8-9H2,1-2H3,(H,30,31)(H,26,27,28);3H2,1H3,(H,4,5);1H3;1H4;/t2*14?,21-;13?,19-;;;;/m111..../s1
InChIKeyHKIOWHGMHDDZMG-OVZRTYMCSA-N
MW1728.97 g/mol
LogP17.06
Rot. Bonds21

About acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride

acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride (PubChem CID 158504859) has the molecular formula C77H91Cl3IN24O7P and a molecular weight of 1728.97 g/mol. Its IUPAC name is acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride.

Molecular Properties

Compound Nameacetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride
PubChem CID158504859
Molecular FormulaC77H91Cl3IN24O7P
Molecular Weight1728.97 g/mol
Exact Mass1726.54
IUPAC Nameacetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride
SMILESC.CC(=O)NN.CCC(C)n1ncc2nc(-c3nnc(C)o3)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21.CCC(C)n1ncc2nc(C(=O)NNC(C)=O)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21.CCC(C)n1ncc2nc(C(=O)O)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21.CI.O=P(Cl)(Cl)Cl
InChIInChI=1S/C25H28N8O2.C25H26N8O.C23H24N6O2.C2H6N2O.CH3I.CH4.Cl3OP/c1-4-14(2)33-22-20(13-27-33)28-24(25(35)32-31-15(3)34)30-23(22)29-21(16-9-10-16)18-11-17-7-5-6-8-19(17)26-12-18;1-4-14(2)33-22-20(13-27-33)28-24(25-32-31-15(3)34-25)30-23(22)29-21(16-9-10-16)18-11-17-7-5-6-8-19(17)26-12-18;1-3-13(2)29-20-18(12-25-29)26-22(23(30)31)28-21(20)27-19(14-8-9-14)16-10-15-6-4-5-7-17(15)24-11-16;1-2(5)4-3;1-2;;1-5(2,3)4/h5-8,11-14,16,21H,4,9-10H2,1-3H3,(H,31,34)(H,32,35)(H,28,29,30);5-8,11-14,16,21H,4,9-10H2,1-3H3,(H,28,29,30);4-7,10-14,19H,3,8-9H2,1-2H3,(H,30,31)(H,26,27,28);3H2,1H3,(H,4,5);1H3;1H4;/t2*14?,21-;13?,19-;;;;/m111..../s1
InChIKeyHKIOWHGMHDDZMG-OVZRTYMCSA-N
XLogP17.06
TPSA412.17 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001728.97
LogP ≤ 517.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride?
The IUPAC name of acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride (CID 158504859) is acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride.
What is the SMILES notation for acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride?
The canonical SMILES for acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride is C.CC(=O)NN.CCC(C)n1ncc2nc(-c3nnc(C)o3)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21.CCC(C)n1ncc2nc(C(=O)NNC(C)=O)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21.CCC(C)n1ncc2nc(C(=O)O)nc(N[C@@H](c3cnc4ccccc4c3)C3CC3)c21.CI.O=P(Cl)(Cl)Cl.
What is the InChIKey of acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride?
The InChIKey is HKIOWHGMHDDZMG-OVZRTYMCSA-N. The full InChI is InChI=1S/C25H28N8O2.C25H26N8O.C23H24N6O2.C2H6N2O.CH3I.CH4.Cl3OP/c1-4-14(2)33-22-20(13-27-33)28-24(25(35)32-31-15(3)34)30-23(22)29-21(16-9-10-16)18-11-17-7-5-6-8-19(17)26-12-18;1-4-14(2)33-22-20(13-27-33)28-24(25-32-31-15(3)34-25)30-23(22)29-21(16-9-10-16)18-11-17-7-5-6-8-19(17)26-12-18;1-3-13(2)29-20-18(12-25-29)26-22(23(30)31)28-21(20)27-19(14-8-9-14)16-10-15-6-4-5-7-17(15)24-11-16;1-2(5)4-3;1-2;;1-5(2,3)4/h5-8,11-14,16,21H,4,9-10H2,1-3H3,(H,31,34)(H,32,35)(H,28,29,30);5-8,11-14,16,21H,4,9-10H2,1-3H3,(H,28,29,30);4-7,10-14,19H,3,8-9H2,1-2H3,(H,30,31)(H,26,27,28);3H2,1H3,(H,4,5);1H3;1H4;/t2*14?,21-;13?,19-;;;;/m111..../s1.
What are the key properties of acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride?
acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride has a molecular weight of 1728.97 g/mol, XLogP of 17.06, 21 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for acetohydrazide;N'-acetyl-1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carbohydrazide;1-butan-2-yl-7-[[(R)-cyclopropyl(quinolin-3-yl)methyl]amino]pyrazolo[4,5-d]pyrimidine-5-carboxylic acid;1-butan-2-yl-N-[(R)-cyclopropyl(quinolin-3-yl)methyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazolo[4,5-d]pyrimidin-7-amine;iodomethane;methane;phosphoryl trichloride is sourced from PubChem (CID 158504859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).