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1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

C22H22Cl2N8 — CID 658536

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCc1cc(C)nc(N2CCN(c3ncnc4c3cnn4Cc3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C22H22Cl2N8/c1-14-9-15(2)29-22(28-14)31-7-5-30(6-8-31)20-18-11-27-32(21(18)26-13-25-20)12-16-3-4-17(23)10-19(16)24/h3-4,9-11,13H,5-8,12H2,1-2H3
InChIKeyLDDHAEXRRUSODZ-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.91
Rot. Bonds4

About 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 658536) has the molecular formula C22H22Cl2N8 and a molecular weight of 469.38 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID658536
Molecular FormulaC22H22Cl2N8
Molecular Weight469.38 g/mol
Exact Mass468.13
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCc1cc(C)nc(N2CCN(c3ncnc4c3cnn4Cc3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C22H22Cl2N8/c1-14-9-15(2)29-22(28-14)31-7-5-30(6-8-31)20-18-11-27-32(21(18)26-13-25-20)12-16-3-4-17(23)10-19(16)24/h3-4,9-11,13H,5-8,12H2,1-2H3
InChIKeyLDDHAEXRRUSODZ-UHFFFAOYSA-N
XLogP3.91
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 658536) is 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is Cc1cc(C)nc(N2CCN(c3ncnc4c3cnn4Cc3ccc(Cl)cc3Cl)CC2)n1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is LDDHAEXRRUSODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N8/c1-14-9-15(2)29-22(28-14)31-7-5-30(6-8-31)20-18-11-27-32(21(18)26-13-25-20)12-16-3-4-17(23)10-19(16)24/h3-4,9-11,13H,5-8,12H2,1-2H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 469.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 658536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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