N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

C25H20N6O3 — CID 6539414

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C25H20N6O3/c1-32-18-7-4-16(5-8-18)24-23(20-3-2-11-27-31(20)30-24)19-10-12-26-25(29-19)28-17-6-9-21-22(15-17)34-14-13-33-21/h2-12,15H,13-14H2,1H3,(H,26,28,29)
InChIKeyPHMQSKGFSDGFMK-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.38
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539414) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
PubChem CID6539414
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C25H20N6O3/c1-32-18-7-4-16(5-8-18)24-23(20-3-2-11-27-31(20)30-24)19-10-12-26-25(29-19)28-17-6-9-21-22(15-17)34-14-13-33-21/h2-12,15H,13-14H2,1H3,(H,26,28,29)
InChIKeyPHMQSKGFSDGFMK-UHFFFAOYSA-N
XLogP4.38
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539414) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is PHMQSKGFSDGFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-32-18-7-4-16(5-8-18)24-23(20-3-2-11-27-31(20)30-24)19-10-12-26-25(29-19)28-17-6-9-21-22(15-17)34-14-13-33-21/h2-12,15H,13-14H2,1H3,(H,26,28,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 452.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).