2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

C26H26F2N8O4 — CID 140863559

IUPAC2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncc(-c3ccc4nc5c(n4n3)C(c3ccccc3OC(F)F)NCC5O)cn2)CC1
InChIInChI=1S/C26H26F2N8O4/c27-25(28)40-19-4-2-1-3-16(19)22-24-23(18(37)13-29-22)32-20-6-5-17(33-36(20)24)15-11-30-26(31-12-15)35-9-7-34(8-10-35)14-21(38)39/h1-6,11-12,18,22,25,29,37H,7-10,13-14H2,(H,38,39)
InChIKeyXKSJSZGVALZYQB-UHFFFAOYSA-N
MW552.54 g/mol
LogP1.72
Rot. Bonds7

About 2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 140863559) has the molecular formula C26H26F2N8O4 and a molecular weight of 552.54 g/mol. Its IUPAC name is 2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
PubChem CID140863559
Molecular FormulaC26H26F2N8O4
Molecular Weight552.54 g/mol
Exact Mass552.20
IUPAC Name2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncc(-c3ccc4nc5c(n4n3)C(c3ccccc3OC(F)F)NCC5O)cn2)CC1
InChIInChI=1S/C26H26F2N8O4/c27-25(28)40-19-4-2-1-3-16(19)22-24-23(18(37)13-29-22)32-20-6-5-17(33-36(20)24)15-11-30-26(31-12-15)35-9-7-34(8-10-35)14-21(38)39/h1-6,11-12,18,22,25,29,37H,7-10,13-14H2,(H,38,39)
InChIKeyXKSJSZGVALZYQB-UHFFFAOYSA-N
XLogP1.72
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (CID 140863559) is 2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ncc(-c3ccc4nc5c(n4n3)C(c3ccccc3OC(F)F)NCC5O)cn2)CC1.
What is the InChIKey of 2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The InChIKey is XKSJSZGVALZYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O4/c27-25(28)40-19-4-2-1-3-16(19)22-24-23(18(37)13-29-22)32-20-6-5-17(33-36(20)24)15-11-30-26(31-12-15)35-9-7-34(8-10-35)14-21(38)39/h1-6,11-12,18,22,25,29,37H,7-10,13-14H2,(H,38,39).
What are the key properties of 2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 552.54 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 140863559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).