[4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol

C25H25FN6O2 — CID 122622195

IUPAC[4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol
SMILESOCC1(F)CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)COC5)cn2)CC1
InChIInChI=1S/C25H25FN6O2/c26-25(16-33)8-10-31(11-9-25)24-27-12-18(13-28-24)19-6-7-20-23(30-19)32-21(14-34-15-22(32)29-20)17-4-2-1-3-5-17/h1-7,12-13,21,33H,8-11,14-16H2
InChIKeyKVOKKJCNXLCDDJ-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.31
Rot. Bonds4

About [4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol

[4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol (PubChem CID 122622195) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is [4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol
PubChem CID122622195
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name[4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol
SMILESOCC1(F)CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)COC5)cn2)CC1
InChIInChI=1S/C25H25FN6O2/c26-25(16-33)8-10-31(11-9-25)24-27-12-18(13-28-24)19-6-7-20-23(30-19)32-21(14-34-15-22(32)29-20)17-4-2-1-3-5-17/h1-7,12-13,21,33H,8-11,14-16H2
InChIKeyKVOKKJCNXLCDDJ-UHFFFAOYSA-N
XLogP3.31
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol with MolForge

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Related Compounds

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CID 24887880
CID 24887881
CID 24887881
CID 44431983
CID 44431983
CID 44431985
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CID 146315950
CID 146315950
CID 24887419
CID 24887419
CID 24888088
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CID 44419904
CID 44419904

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol (CID 122622195) is [4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol is OCC1(F)CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)COC5)cn2)CC1.
What is the InChIKey of [4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol?
The InChIKey is KVOKKJCNXLCDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c26-25(16-33)8-10-31(11-9-25)24-27-12-18(13-28-24)19-6-7-20-23(30-19)32-21(14-34-15-22(32)29-20)17-4-2-1-3-5-17/h1-7,12-13,21,33H,8-11,14-16H2.
What are the key properties of [4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol?
[4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol has a molecular weight of 460.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 122622195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).