1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine

C22H21ClN6 — CID 17017541

IUPAC1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(-n2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1Cl
InChIInChI=1S/C22H21ClN6/c1-16-7-8-18(13-20(16)23)29-22-19(14-26-29)21(24-15-25-22)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3
InChIKeyCEBNHIHLYMLPHC-UHFFFAOYSA-N
MW404.91 g/mol
LogP4.10
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine

1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine (PubChem CID 17017541) has the molecular formula C22H21ClN6 and a molecular weight of 404.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
PubChem CID17017541
Molecular FormulaC22H21ClN6
Molecular Weight404.91 g/mol
Exact Mass404.15
IUPAC Name1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(-n2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1Cl
InChIInChI=1S/C22H21ClN6/c1-16-7-8-18(13-20(16)23)29-22-19(14-26-29)21(24-15-25-22)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3
InChIKeyCEBNHIHLYMLPHC-UHFFFAOYSA-N
XLogP4.10
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 7188740
1-(2,5-dimethylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 17017324
ethyl 4-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 16819562
1-(4-methoxyphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1301905
1-[1-(3-chloro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 17017529
4-[4-(benzenesulfonyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidine
CID 108784407
4-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 915603
1-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1050412
4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 72547760
2-[4-[1-(3,4-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 7205430
4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 1280386
1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 82192144

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine (CID 17017541) is 1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine is Cc1ccc(-n2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is CEBNHIHLYMLPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6/c1-16-7-8-18(13-20(16)23)29-22-19(14-26-29)21(24-15-25-22)28-11-9-27(10-12-28)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 404.91 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 17017541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).