4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C37H31F3N8O3 — CID 175530364

IUPAC4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cc(F)ccc1-c1nc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIInChI=1S/C37H31F3N8O3/c1-51-32-19-24(38)7-8-27(32)34-30(40)20-42-37(44-34)43-33-18-23(10-11-41-33)21-47-12-14-48(15-13-47)36(50)28-16-22(6-9-29(28)39)17-31-25-4-2-3-5-26(25)35(49)46-45-31/h2-11,16,18-20H,12-15,17,21H2,1H3,(H,46,49)(H,41,42,43,44)
InChIKeyACNWVVZDMZQNIZ-UHFFFAOYSA-N
MW692.70 g/mol
LogP5.49
Rot. Bonds9

About 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175530364) has the molecular formula C37H31F3N8O3 and a molecular weight of 692.70 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID175530364
Molecular FormulaC37H31F3N8O3
Molecular Weight692.70 g/mol
Exact Mass692.25
IUPAC Name4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cc(F)ccc1-c1nc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIInChI=1S/C37H31F3N8O3/c1-51-32-19-24(38)7-8-27(32)34-30(40)20-42-37(44-34)43-33-18-23(10-11-41-33)21-47-12-14-48(15-13-47)36(50)28-16-22(6-9-29(28)39)17-31-25-4-2-3-5-26(25)35(49)46-45-31/h2-11,16,18-20H,12-15,17,21H2,1H3,(H,46,49)(H,41,42,43,44)
InChIKeyACNWVVZDMZQNIZ-UHFFFAOYSA-N
XLogP5.49
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.70
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-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-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 175530364) is 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-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-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is COc1cc(F)ccc1-c1nc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F.
What is the InChIKey of 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is ACNWVVZDMZQNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N8O3/c1-51-32-19-24(38)7-8-27(32)34-30(40)20-42-37(44-34)43-33-18-23(10-11-41-33)21-47-12-14-48(15-13-47)36(50)28-16-22(6-9-29(28)39)17-31-25-4-2-3-5-26(25)35(49)46-45-31/h2-11,16,18-20H,12-15,17,21H2,1H3,(H,46,49)(H,41,42,43,44).
What are the key properties of 4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-[[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 692.70 g/mol, XLogP of 5.49, 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-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175530364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).