N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine

C27H22N8OS — CID 175107574

IUPACN-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
SMILESCc1csc(-c2nnc(Nc3ccc(OC4N=CC=CN4c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIInChI=1S/C27H22N8OS/c1-17-15-22(37-16-17)24-20-5-2-3-6-21(20)25(34-33-24)31-18-7-9-19(10-8-18)36-27-30-12-4-14-35(27)23-11-13-29-26(28)32-23/h2-16,27H,1H3,(H,31,34)(H2,28,29,32)
InChIKeyXMELSHVOIMGNNS-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.55
Rot. Bonds6

About N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine

N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine (PubChem CID 175107574) has the molecular formula C27H22N8OS and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
PubChem CID175107574
Molecular FormulaC27H22N8OS
Molecular Weight506.60 g/mol
Exact Mass506.16
IUPAC NameN-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
SMILESCc1csc(-c2nnc(Nc3ccc(OC4N=CC=CN4c4ccnc(N)n4)cc3)c3ccccc23)c1
InChIInChI=1S/C27H22N8OS/c1-17-15-22(37-16-17)24-20-5-2-3-6-21(20)25(34-33-24)31-18-7-9-19(10-8-18)36-27-30-12-4-14-35(27)23-11-13-29-26(28)32-23/h2-16,27H,1H3,(H,31,34)(H2,28,29,32)
InChIKeyXMELSHVOIMGNNS-UHFFFAOYSA-N
XLogP5.55
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
CID 16663282
4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine
CID 66731550
4-(4-methylphenyl)-N-[4-[4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenoxy]phenyl]phthalazin-1-amine
CID 3657451
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-2-ylphthalazin-1-amine
CID 66732076
N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-fluoro-5-methoxyphenyl)phthalazin-1-amine
CID 66731500
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-3-ylphthalazin-1-amine
CID 66731857
N-[4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-4-phenylphthalazin-1-amine
CID 59427352
N-(4-chlorophenyl)-4-(4-methylphenyl)phthalazin-1-amine
CID 1386625
N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-phenylphthalazin-1-amine
CID 68752591
[6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol
CID 66731422
N-[4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-(4-methylphenyl)phthalazin-1-amine
CID 68748384
4-(4-methoxyphenyl)-N-(1-methylbenzimidazol-5-yl)phthalazin-1-amine
CID 1417554

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
The IUPAC name of N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine (CID 175107574) is N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine.
What is the SMILES notation for N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
The canonical SMILES for N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine is Cc1csc(-c2nnc(Nc3ccc(OC4N=CC=CN4c4ccnc(N)n4)cc3)c3ccccc23)c1.
What is the InChIKey of N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
The InChIKey is XMELSHVOIMGNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8OS/c1-17-15-22(37-16-17)24-20-5-2-3-6-21(20)25(34-33-24)31-18-7-9-19(10-8-18)36-27-30-12-4-14-35(27)23-11-13-29-26(28)32-23/h2-16,27H,1H3,(H,31,34)(H2,28,29,32).
What are the key properties of N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine has a molecular weight of 506.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(2-aminopyrimidin-4-yl)-2H-pyrimidin-2-yl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine is sourced from PubChem (CID 175107574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).