4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline

C22H25N7 — CID 100669809

IUPAC4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline
SMILESCC(C)(C)n1ncc2c(N3CCN(c4cncc5ccccc45)CC3)ncnc21
InChIInChI=1S/C22H25N7/c1-22(2,3)29-21-18(13-26-29)20(24-15-25-21)28-10-8-27(9-11-28)19-14-23-12-16-6-4-5-7-17(16)19/h4-7,12-15H,8-11H2,1-3H3
InChIKeyXYEKQRGMECNQET-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.46
Rot. Bonds2

About 4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline

4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline (PubChem CID 100669809) has the molecular formula C22H25N7 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline
PubChem CID100669809
Molecular FormulaC22H25N7
Molecular Weight387.49 g/mol
Exact Mass387.22
IUPAC Name4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline
SMILESCC(C)(C)n1ncc2c(N3CCN(c4cncc5ccccc45)CC3)ncnc21
InChIInChI=1S/C22H25N7/c1-22(2,3)29-21-18(13-26-29)20(24-15-25-21)28-10-8-27(9-11-28)19-14-23-12-16-6-4-5-7-17(16)19/h4-7,12-15H,8-11H2,1-3H3
InChIKeyXYEKQRGMECNQET-UHFFFAOYSA-N
XLogP3.46
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 133486326
1-tert-butyl-4-(4-but-3-ynylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 133407070
1-tert-butyl-6-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264676
1-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol
CID 133497655
1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 133464925
(3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine
CID 124882906
1-(2-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 17017469
1-(4-methoxyphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1301905
1-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 7188740
4-(4-isoquinolin-4-ylpiperazin-1-yl)benzonitrile
CID 166208332
tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 134145695
1-tert-butyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 133446138

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline?
The IUPAC name of 4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline (CID 100669809) is 4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline.
What is the SMILES notation for 4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline?
The canonical SMILES for 4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline is CC(C)(C)n1ncc2c(N3CCN(c4cncc5ccccc45)CC3)ncnc21.
What is the InChIKey of 4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline?
The InChIKey is XYEKQRGMECNQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7/c1-22(2,3)29-21-18(13-26-29)20(24-15-25-21)28-10-8-27(9-11-28)19-14-23-12-16-6-4-5-7-17(16)19/h4-7,12-15H,8-11H2,1-3H3.
What are the key properties of 4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline?
4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline has a molecular weight of 387.49 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]isoquinoline is sourced from PubChem (CID 100669809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).