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

C37H32F2N8O3 — CID 175530360

IUPAC4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cccc(F)c1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIInChI=1S/C37H32F2N8O3/c1-50-32-8-4-7-29(39)35(32)31-20-34(42-22-41-31)43-33-19-24(11-12-40-33)21-46-13-15-47(16-14-46)37(49)27-17-23(9-10-28(27)38)18-30-25-5-2-3-6-26(25)36(48)45-44-30/h2-12,17,19-20,22H,13-16,18,21H2,1H3,(H,45,48)(H,40,41,42,43)
InChIKeySSOLAPCEJDNYAI-UHFFFAOYSA-N
MW674.71 g/mol
LogP5.35
Rot. Bonds9

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

4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175530360) has the molecular formula C37H32F2N8O3 and a molecular weight of 674.71 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID175530360
Molecular FormulaC37H32F2N8O3
Molecular Weight674.71 g/mol
Exact Mass674.26
IUPAC Name4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cccc(F)c1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIInChI=1S/C37H32F2N8O3/c1-50-32-8-4-7-29(39)35(32)31-20-34(42-22-41-31)43-33-19-24(11-12-40-33)21-46-13-15-47(16-14-46)37(49)27-17-23(9-10-28(27)38)18-30-25-5-2-3-6-26(25)36(48)45-44-30/h2-12,17,19-20,22H,13-16,18,21H2,1H3,(H,45,48)(H,40,41,42,43)
InChIKeySSOLAPCEJDNYAI-UHFFFAOYSA-N
XLogP5.35
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.71
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]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-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 175530360) is 4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is COc1cccc(F)c1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1.
What is the InChIKey of 4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is SSOLAPCEJDNYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F2N8O3/c1-50-32-8-4-7-29(39)35(32)31-20-34(42-22-41-31)43-33-19-24(11-12-40-33)21-46-13-15-47(16-14-46)37(49)27-17-23(9-10-28(27)38)18-30-25-5-2-3-6-26(25)36(48)45-44-30/h2-12,17,19-20,22H,13-16,18,21H2,1H3,(H,45,48)(H,40,41,42,43).
What are the key properties of 4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-[[2-[[6-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 674.71 g/mol, XLogP of 5.35, 9 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-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175530360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).