N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide

C26H26N6O3 — CID 171853284

IUPACN-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2ccc(OC3CCCC3)cc2)cc1
InChIInChI=1S/C26H26N6O3/c1-15(2)25(33)28-17-9-11-18(12-10-17)32-23(21-22(31-32)26(34)30-29-24(21)27)16-7-13-20(14-8-16)35-19-5-3-4-6-19/h7-14,19H,1,3-6H2,2H3,(H2,27,29)(H,28,33)(H,30,34)
InChIKeyKEZDLMWUHGABMH-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.19
Rot. Bonds6

About N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 171853284) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide
PubChem CID171853284
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC NameN-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2ccc(OC3CCCC3)cc2)cc1
InChIInChI=1S/C26H26N6O3/c1-15(2)25(33)28-17-9-11-18(12-10-17)32-23(21-22(31-32)26(34)30-29-24(21)27)16-7-13-20(14-8-16)35-19-5-3-4-6-19/h7-14,19H,1,3-6H2,2H3,(H2,27,29)(H,28,33)(H,30,34)
InChIKeyKEZDLMWUHGABMH-UHFFFAOYSA-N
XLogP4.19
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide (CID 171853284) is N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2ccc(OC3CCCC3)cc2)cc1.
What is the InChIKey of N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is KEZDLMWUHGABMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-15(2)25(33)28-17-9-11-18(12-10-17)32-23(21-22(31-32)26(34)30-29-24(21)27)16-7-13-20(14-8-16)35-19-5-3-4-6-19/h7-14,19H,1,3-6H2,2H3,(H2,27,29)(H,28,33)(H,30,34).
What are the key properties of N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 470.53 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-(4-cyclopentyloxyphenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 171853284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).