1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

C17H15F5N6 — CID 18150395

IUPAC1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCN(Cc4c(F)c(F)c(F)c(F)c4F)CC3)ncnc21
InChIInChI=1S/C17H15F5N6/c1-26-16-9(6-25-26)17(24-8-23-16)28-4-2-27(3-5-28)7-10-11(18)13(20)15(22)14(21)12(10)19/h6,8H,2-5,7H2,1H3
InChIKeyBAWMCUMPTVRHAT-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.38
Rot. Bonds3

About 1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 18150395) has the molecular formula C17H15F5N6 and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID18150395
Molecular FormulaC17H15F5N6
Molecular Weight398.34 g/mol
Exact Mass398.13
IUPAC Name1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCN(Cc4c(F)c(F)c(F)c(F)c4F)CC3)ncnc21
InChIInChI=1S/C17H15F5N6/c1-26-16-9(6-25-26)17(24-8-23-16)28-4-2-27(3-5-28)7-10-11(18)13(20)15(22)14(21)12(10)19/h6,8H,2-5,7H2,1H3
InChIKeyBAWMCUMPTVRHAT-UHFFFAOYSA-N
XLogP2.38
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 47053328
4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 18150328
4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
CID 26021234
4-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-ol
CID 110931563
5-(4-fluorophenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole
CID 18151880
1-methyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 11356415
3-(4-fluorophenyl)-5-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 16618495
1-methyl-4-(4-propan-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 31290694
3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60870068
4-[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 37261653
1-methyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride
CID 166000897
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-one
CID 43088529

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 18150395) is 1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is Cn1ncc2c(N3CCN(Cc4c(F)c(F)c(F)c(F)c4F)CC3)ncnc21.
What is the InChIKey of 1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is BAWMCUMPTVRHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N6/c1-26-16-9(6-25-26)17(24-8-23-16)28-4-2-27(3-5-28)7-10-11(18)13(20)15(22)14(21)12(10)19/h6,8H,2-5,7H2,1H3.
What are the key properties of 1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 398.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 18150395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).