1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine

C22H28N6O — CID 123979175

IUPAC1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccccc1N1CCCN(c2ncnc3c2cnn3C2CCCC2)CC1
InChIInChI=1S/C22H28N6O/c1-29-20-10-5-4-9-19(20)26-11-6-12-27(14-13-26)21-18-15-25-28(17-7-2-3-8-17)22(18)24-16-23-21/h4-5,9-10,15-17H,2-3,6-8,11-14H2,1H3
InChIKeyZZFSHGZXSRXREZ-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.67
Rot. Bonds4

About 1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine

1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 123979175) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID123979175
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccccc1N1CCCN(c2ncnc3c2cnn3C2CCCC2)CC1
InChIInChI=1S/C22H28N6O/c1-29-20-10-5-4-9-19(20)26-11-6-12-27(14-13-26)21-18-15-25-28(17-7-2-3-8-17)22(18)24-16-23-21/h4-5,9-10,15-17H,2-3,6-8,11-14H2,1H3
InChIKeyZZFSHGZXSRXREZ-UHFFFAOYSA-N
XLogP3.67
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine (CID 123979175) is 1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine is COc1ccccc1N1CCCN(c2ncnc3c2cnn3C2CCCC2)CC1.
What is the InChIKey of 1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is ZZFSHGZXSRXREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-29-20-10-5-4-9-19(20)26-11-6-12-27(14-13-26)21-18-15-25-28(17-7-2-3-8-17)22(18)24-16-23-21/h4-5,9-10,15-17H,2-3,6-8,11-14H2,1H3.
What are the key properties of 1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine?
1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 392.51 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 123979175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).