N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine

C27H20N8OS — CID 16663282

IUPACN-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
SMILESCc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)nc3)c3ccccc23)c1
InChIInChI=1S/C27H20N8OS/c1-16-13-22(37-15-16)24-18-5-2-3-6-19(18)25(35-34-24)32-17-8-9-23(31-14-17)36-26-20(7-4-11-29-26)21-10-12-30-27(28)33-21/h2-15H,1H3,(H,32,35)(H2,28,30,33)
InChIKeyGSVQVXMTNHZJLZ-UHFFFAOYSA-N
MW504.58 g/mol
LogP6.03
Rot. Bonds6

About N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine

N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine (PubChem CID 16663282) has the molecular formula C27H20N8OS and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
PubChem CID16663282
Molecular FormulaC27H20N8OS
Molecular Weight504.58 g/mol
Exact Mass504.15
IUPAC NameN-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
SMILESCc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)nc3)c3ccccc23)c1
InChIInChI=1S/C27H20N8OS/c1-16-13-22(37-15-16)24-18-5-2-3-6-19(18)25(35-34-24)32-17-8-9-23(31-14-17)36-26-20(7-4-11-29-26)21-10-12-30-27(28)33-21/h2-15H,1H3,(H,32,35)(H2,28,30,33)
InChIKeyGSVQVXMTNHZJLZ-UHFFFAOYSA-N
XLogP6.03
TPSA124.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
The IUPAC name of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine (CID 16663282) is N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine.
What is the SMILES notation for N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
The canonical SMILES for N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine is Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)nc3)c3ccccc23)c1.
What is the InChIKey of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
The InChIKey is GSVQVXMTNHZJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8OS/c1-16-13-22(37-15-16)24-18-5-2-3-6-19(18)25(35-34-24)32-17-8-9-23(31-14-17)36-26-20(7-4-11-29-26)21-10-12-30-27(28)33-21/h2-15H,1H3,(H,32,35)(H2,28,30,33).
What are the key properties of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine has a molecular weight of 504.58 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine is sourced from PubChem (CID 16663282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).