1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine

C47H44ClN15O4S2 — CID 122439038

IUPAC1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine
SMILESC[C@@H]1CN(c2ccc(N(c3ncc4cnn(S(=O)(=O)c5ccccc5Cl)c4n3)N(c3ccc(N4CCN[C@H](C)C4)cc3)c3ncc4cnn(S(=O)(=O)c5cccc6cccnc56)c4n3)cc2)CCN1
InChIInChI=1S/C47H44ClN15O4S2/c1-31-29-58(23-21-49-31)36-12-16-38(17-13-36)60(46-52-25-34-27-54-62(44(34)56-46)68(64,65)41-10-4-3-9-40(41)48)61(39-18-14-37(15-19-39)59-24-22-50-32(2)30-59)47-53-26-35-28-55-63(45(35)57-47)69(66,67)42-11-5-7-33-8-6-20-51-43(33)42/h3-20,25-28,31-32,49-50H,21-24,29-30H2,1-2H3/t31-,32-/m1/s1
InChIKeyKCYJNRPBDDKZCU-ROJLCIKYSA-N
MW982.56 g/mol
LogP6.13
Rot. Bonds11

About 1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine

1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine (PubChem CID 122439038) has the molecular formula C47H44ClN15O4S2 and a molecular weight of 982.56 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine
PubChem CID122439038
Molecular FormulaC47H44ClN15O4S2
Molecular Weight982.56 g/mol
Exact Mass981.28
IUPAC Name1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine
SMILESC[C@@H]1CN(c2ccc(N(c3ncc4cnn(S(=O)(=O)c5ccccc5Cl)c4n3)N(c3ccc(N4CCN[C@H](C)C4)cc3)c3ncc4cnn(S(=O)(=O)c5cccc6cccnc56)c4n3)cc2)CCN1
InChIInChI=1S/C47H44ClN15O4S2/c1-31-29-58(23-21-49-31)36-12-16-38(17-13-36)60(46-52-25-34-27-54-62(44(34)56-46)68(64,65)41-10-4-3-9-40(41)48)61(39-18-14-37(15-19-39)59-24-22-50-32(2)30-59)47-53-26-35-28-55-63(45(35)57-47)69(66,67)42-11-5-7-33-8-6-20-51-43(33)42/h3-20,25-28,31-32,49-50H,21-24,29-30H2,1-2H3/t31-,32-/m1/s1
InChIKeyKCYJNRPBDDKZCU-ROJLCIKYSA-N
XLogP6.13
TPSA205.39 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.56
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine?
The IUPAC name of 1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine (CID 122439038) is 1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine.
What is the SMILES notation for 1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine?
The canonical SMILES for 1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine is C[C@@H]1CN(c2ccc(N(c3ncc4cnn(S(=O)(=O)c5ccccc5Cl)c4n3)N(c3ccc(N4CCN[C@H](C)C4)cc3)c3ncc4cnn(S(=O)(=O)c5cccc6cccnc56)c4n3)cc2)CCN1.
What is the InChIKey of 1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine?
The InChIKey is KCYJNRPBDDKZCU-ROJLCIKYSA-N. The full InChI is InChI=1S/C47H44ClN15O4S2/c1-31-29-58(23-21-49-31)36-12-16-38(17-13-36)60(46-52-25-34-27-54-62(44(34)56-46)68(64,65)41-10-4-3-9-40(41)48)61(39-18-14-37(15-19-39)59-24-22-50-32(2)30-59)47-53-26-35-28-55-63(45(35)57-47)69(66,67)42-11-5-7-33-8-6-20-51-43(33)42/h3-20,25-28,31-32,49-50H,21-24,29-30H2,1-2H3/t31-,32-/m1/s1.
What are the key properties of 1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine?
1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine has a molecular weight of 982.56 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine is sourced from PubChem (CID 122439038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).