4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine

C26H26F2N6O2 — CID 122540243

IUPAC4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine
SMILESCc1ccc(OC(F)F)c(N2CCCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)cn4c32)c1
InChIInChI=1S/C26H26F2N6O2/c1-17-4-6-22(36-25(27)28)21(13-17)33-8-2-3-20-24(33)34-16-18(5-7-23(34)31-20)19-14-29-26(30-15-19)32-9-11-35-12-10-32/h4-7,13-16,25H,2-3,8-12H2,1H3
InChIKeyCMRXGVMEQDEAGO-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.62
Rot. Bonds5

About 4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine

4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine (PubChem CID 122540243) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine
PubChem CID122540243
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine
SMILESCc1ccc(OC(F)F)c(N2CCCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)cn4c32)c1
InChIInChI=1S/C26H26F2N6O2/c1-17-4-6-22(36-25(27)28)21(13-17)33-8-2-3-20-24(33)34-16-18(5-7-23(34)31-20)19-14-29-26(30-15-19)32-9-11-35-12-10-32/h4-7,13-16,25H,2-3,8-12H2,1H3
InChIKeyCMRXGVMEQDEAGO-UHFFFAOYSA-N
XLogP4.62
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine (CID 122540243) is 4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine is Cc1ccc(OC(F)F)c(N2CCCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)cn4c32)c1.
What is the InChIKey of 4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine?
The InChIKey is CMRXGVMEQDEAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-17-4-6-22(36-25(27)28)21(13-17)33-8-2-3-20-24(33)34-16-18(5-7-23(34)31-20)19-14-29-26(30-15-19)32-9-11-35-12-10-32/h4-7,13-16,25H,2-3,8-12H2,1H3.
What are the key properties of 4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine?
4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine has a molecular weight of 492.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[2-(difluoromethoxy)-5-methylphenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 122540243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).