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

C29H22N8O2 — CID 66732070

IUPACN-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine
SMILESCOc1ccccc1-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)nc2)c2ccccc12
InChIInChI=1S/C29H22N8O2/c1-38-24-11-5-4-9-22(24)26-19-7-2-3-8-20(19)27(37-36-26)34-18-12-13-25(33-17-18)39-28-21(10-6-15-31-28)23-14-16-32-29(30)35-23/h2-17H,1H3,(H,34,37)(H2,30,32,35)
InChIKeyDQTKGQSPOHTBQM-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.67
Rot. Bonds7

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

N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine (PubChem CID 66732070) has the molecular formula C29H22N8O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine
PubChem CID66732070
Molecular FormulaC29H22N8O2
Molecular Weight514.55 g/mol
Exact Mass514.19
IUPAC NameN-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine
SMILESCOc1ccccc1-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)nc2)c2ccccc12
InChIInChI=1S/C29H22N8O2/c1-38-24-11-5-4-9-22(24)26-19-7-2-3-8-20(19)27(37-36-26)34-18-12-13-25(33-17-18)39-28-21(10-6-15-31-28)23-14-16-32-29(30)35-23/h2-17H,1H3,(H,34,37)(H2,30,32,35)
InChIKeyDQTKGQSPOHTBQM-UHFFFAOYSA-N
XLogP5.67
TPSA133.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.67
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-(2-methoxyphenyl)phthalazin-1-amine?
The IUPAC name of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine (CID 66732070) is N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine.
What is the SMILES notation for N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine?
The canonical SMILES for N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine is COc1ccccc1-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)nc2)c2ccccc12.
What is the InChIKey of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine?
The InChIKey is DQTKGQSPOHTBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8O2/c1-38-24-11-5-4-9-22(24)26-19-7-2-3-8-20(19)27(37-36-26)34-18-12-13-25(33-17-18)39-28-21(10-6-15-31-28)23-14-16-32-29(30)35-23/h2-17H,1H3,(H,34,37)(H2,30,32,35).
What are the key properties of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine?
N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-methoxyphenyl)phthalazin-1-amine has a molecular weight of 514.55 g/mol, XLogP of 5.67, 7 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-(2-methoxyphenyl)phthalazin-1-amine is sourced from PubChem (CID 66732070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).