4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine

C30H29ClN6 — CID 27486956

IUPAC4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(-n2ncc3c(N4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc32)c(C)c1
InChIInChI=1S/C30H29ClN6/c1-21-8-13-27(22(2)18-21)37-30-26(19-34-37)29(32-20-33-30)36-16-14-35(15-17-36)28(23-6-4-3-5-7-23)24-9-11-25(31)12-10-24/h3-13,18-20,28H,14-17H2,1-2H3/t28-/m1/s1
InChIKeyMQKADZVAIRWPQG-MUUNZHRXSA-N
MW509.06 g/mol
LogP6.00
Rot. Bonds5

About 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine

4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 27486956) has the molecular formula C30H29ClN6 and a molecular weight of 509.06 g/mol. Its IUPAC name is 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine
PubChem CID27486956
Molecular FormulaC30H29ClN6
Molecular Weight509.06 g/mol
Exact Mass508.21
IUPAC Name4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(-n2ncc3c(N4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc32)c(C)c1
InChIInChI=1S/C30H29ClN6/c1-21-8-13-27(22(2)18-21)37-30-26(19-34-37)29(32-20-33-30)36-16-14-35(15-17-36)28(23-6-4-3-5-7-23)24-9-11-25(31)12-10-24/h3-13,18-20,28H,14-17H2,1-2H3/t28-/m1/s1
InChIKeyMQKADZVAIRWPQG-MUUNZHRXSA-N
XLogP6.00
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.06
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 17017324
4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 4082420
4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 1280386
1-(2-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 17017469
1-[1-(4-chloro-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 17017352
1-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 7188740
1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 17017541
4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 72547760
1-(2,4-dimethylphenyl)-4-(4-propan-2-ylphenoxy)pyrazolo[5,4-d]pyrimidine
CID 8540480
4-(4-benzhydrylpiperazin-1-yl)quinazoline
CID 1413844
4-[4-[naphthalen-1-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;2-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]quinoline;4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]quinoline
CID 158931027
1-(2,4-dimethylphenyl)-N-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 940192

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine (CID 27486956) is 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine is Cc1ccc(-n2ncc3c(N4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc32)c(C)c1.
What is the InChIKey of 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is MQKADZVAIRWPQG-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H29ClN6/c1-21-8-13-27(22(2)18-21)37-30-26(19-34-37)29(32-20-33-30)36-16-14-35(15-17-36)28(23-6-4-3-5-7-23)24-9-11-25(31)12-10-24/h3-13,18-20,28H,14-17H2,1-2H3/t28-/m1/s1.
What are the key properties of 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine?
4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 509.06 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 27486956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).