4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine

C17H18FN5 — CID 110433696

IUPAC4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine
SMILESFc1cccc(-n2ncc3c(N4CCCCCC4)ncnc32)c1
InChIInChI=1S/C17H18FN5/c18-13-6-5-7-14(10-13)23-17-15(11-21-23)16(19-12-20-17)22-8-3-1-2-4-9-22/h5-7,10-12H,1-4,8-9H2
InChIKeyMQSKNPQDPHWHOX-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.34
Rot. Bonds2

About 4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine

4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 110433696) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine
PubChem CID110433696
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine
SMILESFc1cccc(-n2ncc3c(N4CCCCCC4)ncnc32)c1
InChIInChI=1S/C17H18FN5/c18-13-6-5-7-14(10-13)23-17-15(11-21-23)16(19-12-20-17)22-8-3-1-2-4-9-22/h5-7,10-12H,1-4,8-9H2
InChIKeyMQSKNPQDPHWHOX-UHFFFAOYSA-N
XLogP3.34
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 915603
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 108749495
1-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 110433726
4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 1280386
3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
CID 84818535
1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 29105838
1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 82192144
1-(2-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 17017469
N-ethyl-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63022609
1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 17017541
1-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 7188740
1-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1050412

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine (CID 110433696) is 4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine is Fc1cccc(-n2ncc3c(N4CCCCCC4)ncnc32)c1.
What is the InChIKey of 4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is MQSKNPQDPHWHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c18-13-6-5-7-14(10-13)23-17-15(11-21-23)16(19-12-20-17)22-8-3-1-2-4-9-22/h5-7,10-12H,1-4,8-9H2.
What are the key properties of 4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine?
4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 311.36 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 110433696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).