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

C36H29F3N8O3 — CID 175530359

IUPAC4-[[4-fluoro-3-[4-[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cc(F)ccc1-c1nc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIInChI=1S/C36H29F3N8O3/c1-50-31-18-22(37)7-8-26(31)33-29(39)20-41-36(43-33)42-32-19-23(10-11-40-32)46-12-14-47(15-13-46)35(49)27-16-21(6-9-28(27)38)17-30-24-4-2-3-5-25(24)34(48)45-44-30/h2-11,16,18-20H,12-15,17H2,1H3,(H,45,48)(H,40,41,42,43)
InChIKeyWPSNZCJNPWEYAS-UHFFFAOYSA-N
MW678.68 g/mol
LogP5.50
Rot. Bonds8

About 4-[[4-fluoro-3-[4-[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]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]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175530359) has the molecular formula C36H29F3N8O3 and a molecular weight of 678.68 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]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]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID175530359
Molecular FormulaC36H29F3N8O3
Molecular Weight678.68 g/mol
Exact Mass678.23
IUPAC Name4-[[4-fluoro-3-[4-[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCOc1cc(F)ccc1-c1nc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIInChI=1S/C36H29F3N8O3/c1-50-31-18-22(37)7-8-26(31)33-29(39)20-41-36(43-33)42-32-19-23(10-11-40-32)46-12-14-47(15-13-46)35(49)27-16-21(6-9-28(27)38)17-30-24-4-2-3-5-25(24)34(48)45-44-30/h2-11,16,18-20H,12-15,17H2,1H3,(H,45,48)(H,40,41,42,43)
InChIKeyWPSNZCJNPWEYAS-UHFFFAOYSA-N
XLogP5.50
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.68
LogP ≤ 55.50
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]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]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]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 175530359) is 4-[[4-fluoro-3-[4-[2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-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-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]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]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is COc1cc(F)ccc1-c1nc(Nc2cc(N3CCN(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]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is WPSNZCJNPWEYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N8O3/c1-50-31-18-22(37)7-8-26(31)33-29(39)20-41-36(43-33)42-32-19-23(10-11-40-32)46-12-14-47(15-13-46)35(49)27-16-21(6-9-28(27)38)17-30-24-4-2-3-5-25(24)34(48)45-44-30/h2-11,16,18-20H,12-15,17H2,1H3,(H,45,48)(H,40,41,42,43).
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]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]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 678.68 g/mol, XLogP of 5.50, 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-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175530359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).