4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine

C27H22N6 — CID 118679911

IUPAC4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
SMILESC=C(N)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H22N6/c1-18(28)20-14-21(16-29-15-20)26-24-12-7-11-23(19-8-3-2-4-9-19)25(24)27(33-32-26)31-17-22-10-5-6-13-30-22/h2-16H,1,17,28H2,(H,31,33)
InChIKeyFZUZDSQKIDJFHP-UHFFFAOYSA-N
MW430.52 g/mol
LogP5.30
Rot. Bonds6

About 4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine

4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine (PubChem CID 118679911) has the molecular formula C27H22N6 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
PubChem CID118679911
Molecular FormulaC27H22N6
Molecular Weight430.52 g/mol
Exact Mass430.19
IUPAC Name4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
SMILESC=C(N)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H22N6/c1-18(28)20-14-21(16-29-15-20)26-24-12-7-11-23(19-8-3-2-4-9-19)25(24)27(33-32-26)31-17-22-10-5-6-13-30-22/h2-16H,1,17,28H2,(H,31,33)
InChIKeyFZUZDSQKIDJFHP-UHFFFAOYSA-N
XLogP5.30
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
CID 161382134
N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
CID 90423672
5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
CID 157179339
4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
CID 144706411
N-benzyl-4-(5-methylsulfonyl-3-pyridinyl)-8-phenylphthalazin-1-amine;5-[4-[(2-methylphenyl)methylamino]-5-phenylphthalazin-1-yl]pyridine-3-sulfonamide;4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 160673588
5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbohydrazide
CID 67055923
[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea
CID 86270485
5-[4-[(2-methoxyphenyl)methylamino]-5-phenylphthalazin-1-yl]pyridine-3-sulfonamide
CID 86267259
N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
CID 158818478
2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propanamide
CID 51030081
N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide
CID 86270291
4-(6-amino-3-pyridinyl)-N-benzyl-8-phenylphthalazin-1-amine
CID 86267455

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine?
The IUPAC name of 4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine (CID 118679911) is 4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine.
What is the SMILES notation for 4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine?
The canonical SMILES for 4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine is C=C(N)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of 4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine?
The InChIKey is FZUZDSQKIDJFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6/c1-18(28)20-14-21(16-29-15-20)26-24-12-7-11-23(19-8-3-2-4-9-19)25(24)27(33-32-26)31-17-22-10-5-6-13-30-22/h2-16H,1,17,28H2,(H,31,33).
What are the key properties of 4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine?
4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine has a molecular weight of 430.52 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 118679911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).