tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride

C57H55ClN12 — CID 54759460

IUPACtris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride
SMILESCl.c1ccc(-c2cc(-c3ccncc3)c(NCC3CC3)nn2)cc1.c1ccc(-c2cc(-c3ccncc3)c(NCC3CC3)nn2)cc1.c1ccc(-c2cc(-c3ccncc3)c(NCC3CC3)nn2)cc1
InChIInChI=1S/3C19H18N4.ClH/c3*1-2-4-16(5-3-1)18-12-17(15-8-10-20-11-9-15)19(23-22-18)21-13-14-6-7-14;/h3*1-5,8-12,14H,6-7,13H2,(H,21,23);1H
InChIKeyXCVOWXHYXVTDHJ-UHFFFAOYSA-N
MW943.60 g/mol
LogP12.50
Rot. Bonds15

About tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride

tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride (PubChem CID 54759460) has the molecular formula C57H55ClN12 and a molecular weight of 943.60 g/mol. Its IUPAC name is tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride.

Molecular Properties

Compound Nametris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride
PubChem CID54759460
Molecular FormulaC57H55ClN12
Molecular Weight943.60 g/mol
Exact Mass942.44
IUPAC Nametris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride
SMILESCl.c1ccc(-c2cc(-c3ccncc3)c(NCC3CC3)nn2)cc1.c1ccc(-c2cc(-c3ccncc3)c(NCC3CC3)nn2)cc1.c1ccc(-c2cc(-c3ccncc3)c(NCC3CC3)nn2)cc1
InChIInChI=1S/3C19H18N4.ClH/c3*1-2-4-16(5-3-1)18-12-17(15-8-10-20-11-9-15)19(23-22-18)21-13-14-6-7-14;/h3*1-5,8-12,14H,6-7,13H2,(H,21,23);1H
InChIKeyXCVOWXHYXVTDHJ-UHFFFAOYSA-N
XLogP12.50
TPSA152.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.60
LogP ≤ 512.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride?
The IUPAC name of tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride (CID 54759460) is tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride.
What is the SMILES notation for tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride?
The canonical SMILES for tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride is Cl.c1ccc(-c2cc(-c3ccncc3)c(NCC3CC3)nn2)cc1.c1ccc(-c2cc(-c3ccncc3)c(NCC3CC3)nn2)cc1.c1ccc(-c2cc(-c3ccncc3)c(NCC3CC3)nn2)cc1.
What is the InChIKey of tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride?
The InChIKey is XCVOWXHYXVTDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H18N4.ClH/c3*1-2-4-16(5-3-1)18-12-17(15-8-10-20-11-9-15)19(23-22-18)21-13-14-6-7-14;/h3*1-5,8-12,14H,6-7,13H2,(H,21,23);1H.
What are the key properties of tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride?
tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride has a molecular weight of 943.60 g/mol, XLogP of 12.50, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-(cyclopropylmethyl)-6-phenyl-4-pyridin-4-ylpyridazin-3-amine);hydrochloride is sourced from PubChem (CID 54759460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).