4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C38H30F2N8O3 — CID 175530376

IUPAC4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(Cc2ccnc(Nc3cc(-c4ccc(F)c5ccoc45)ncn3)c2)CC1
InChIInChI=1S/C38H30F2N8O3/c39-30-8-6-28(36-27(30)10-16-51-36)32-20-35(43-22-42-32)44-34-19-24(9-11-41-34)21-47-12-14-48(15-13-47)38(50)29-17-23(5-7-31(29)40)18-33-25-3-1-2-4-26(25)37(49)46-45-33/h1-11,16-17,19-20,22H,12-15,18,21H2,(H,46,49)(H,41,42,43,44)
InChIKeyLNTRTMWBFDERLX-UHFFFAOYSA-N
MW684.71 g/mol
LogP6.09
Rot. Bonds8

About 4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175530376) has the molecular formula C38H30F2N8O3 and a molecular weight of 684.71 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)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-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID175530376
Molecular FormulaC38H30F2N8O3
Molecular Weight684.71 g/mol
Exact Mass684.24
IUPAC Name4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(Cc2ccnc(Nc3cc(-c4ccc(F)c5ccoc45)ncn3)c2)CC1
InChIInChI=1S/C38H30F2N8O3/c39-30-8-6-28(36-27(30)10-16-51-36)32-20-35(43-22-42-32)44-34-19-24(9-11-41-34)21-47-12-14-48(15-13-47)38(50)29-17-23(5-7-31(29)40)18-33-25-3-1-2-4-26(25)37(49)46-45-33/h1-11,16-17,19-20,22H,12-15,18,21H2,(H,46,49)(H,41,42,43,44)
InChIKeyLNTRTMWBFDERLX-UHFFFAOYSA-N
XLogP6.09
TPSA133.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)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-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 175530376) is 4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)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-(4-fluoro-1-benzofuran-7-yl)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-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(Cc2ccnc(Nc3cc(-c4ccc(F)c5ccoc45)ncn3)c2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is LNTRTMWBFDERLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F2N8O3/c39-30-8-6-28(36-27(30)10-16-51-36)32-20-35(43-22-42-32)44-34-19-24(9-11-41-34)21-47-12-14-48(15-13-47)38(50)29-17-23(5-7-31(29)40)18-33-25-3-1-2-4-26(25)37(49)46-45-33/h1-11,16-17,19-20,22H,12-15,18,21H2,(H,46,49)(H,41,42,43,44).
What are the key properties of 4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-[[2-[[6-(4-fluoro-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 684.71 g/mol, XLogP of 6.09, 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-1-benzofuran-7-yl)pyrimidin-4-yl]amino]-4-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175530376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).