7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide

C21H23N7O2 — CID 164614749

IUPAC7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide
SMILESNc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CCCCCCC(=O)NO
InChIInChI=1S/C21H23N7O2/c22-20-18-19(15-11-14-7-4-5-8-16(14)23-12-15)26-28(21(18)25-13-24-20)10-6-2-1-3-9-17(29)27-30/h4-5,7-8,11-13,30H,1-3,6,9-10H2,(H,27,29)(H2,22,24,25)
InChIKeyUBVRXRRHIZDQEY-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.08
Rot. Bonds8

About 7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide

7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide (PubChem CID 164614749) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide
PubChem CID164614749
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide
SMILESNc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CCCCCCC(=O)NO
InChIInChI=1S/C21H23N7O2/c22-20-18-19(15-11-14-7-4-5-8-16(14)23-12-15)26-28(21(18)25-13-24-20)10-6-2-1-3-9-17(29)27-30/h4-5,7-8,11-13,30H,1-3,6,9-10H2,(H,27,29)(H2,22,24,25)
InChIKeyUBVRXRRHIZDQEY-UHFFFAOYSA-N
XLogP3.08
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide?
The IUPAC name of 7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide (CID 164614749) is 7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide.
What is the SMILES notation for 7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide?
The canonical SMILES for 7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide is Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CCCCCCC(=O)NO.
What is the InChIKey of 7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide?
The InChIKey is UBVRXRRHIZDQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c22-20-18-19(15-11-14-7-4-5-8-16(14)23-12-15)26-28(21(18)25-13-24-20)10-6-2-1-3-9-17(29)27-30/h4-5,7-8,11-13,30H,1-3,6,9-10H2,(H,27,29)(H2,22,24,25).
What are the key properties of 7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide?
7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide has a molecular weight of 405.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide is sourced from PubChem (CID 164614749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).