4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C36H30F2N8O3 — CID 171063675

IUPAC4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIInChI=1S/C36H30F2N8O3/c1-49-32-18-23(37)7-8-27(32)30-20-34(41-21-40-30)42-33-19-24(10-11-39-33)45-12-14-46(15-13-45)36(48)28-16-22(6-9-29(28)38)17-31-25-4-2-3-5-26(25)35(47)44-43-31/h2-11,16,18-21H,12-15,17H2,1H3,(H,44,47)(H,39,40,41,42)
InChIKeyXSOWEIHWLOUOPG-UHFFFAOYSA-N
MW660.69 g/mol
LogP5.36
Rot. Bonds8

About 4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 171063675) has the molecular formula C36H30F2N8O3 and a molecular weight of 660.69 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID171063675
Molecular FormulaC36H30F2N8O3
Molecular Weight660.69 g/mol
Exact Mass660.24
IUPAC Name4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIInChI=1S/C36H30F2N8O3/c1-49-32-18-23(37)7-8-27(32)30-20-34(41-21-40-30)42-33-19-24(10-11-39-33)45-12-14-46(15-13-45)36(48)28-16-22(6-9-29(28)38)17-31-25-4-2-3-5-26(25)35(47)44-43-31/h2-11,16,18-21H,12-15,17H2,1H3,(H,44,47)(H,39,40,41,42)
InChIKeyXSOWEIHWLOUOPG-UHFFFAOYSA-N
XLogP5.36
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 171063675) is 4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is COc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1.
What is the InChIKey of 4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is XSOWEIHWLOUOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F2N8O3/c1-49-32-18-23(37)7-8-27(32)30-20-34(41-21-40-30)42-33-19-24(10-11-39-33)45-12-14-46(15-13-45)36(48)28-16-22(6-9-29(28)38)17-31-25-4-2-3-5-26(25)35(47)44-43-31/h2-11,16,18-21H,12-15,17H2,1H3,(H,44,47)(H,39,40,41,42).
What are the key properties of 4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 660.69 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-[2-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 171063675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).