5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine

C25H28N8O2 — CID 52917607

IUPAC5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine
SMILESCOc1ccc(CN2CCc3c(nc4c(N5CCOCC5)nc(-c5cnc(N)nc5)cn34)C2)cc1
InChIInChI=1S/C25H28N8O2/c1-34-19-4-2-17(3-5-19)14-31-7-6-22-21(15-31)30-24-23(32-8-10-35-11-9-32)29-20(16-33(22)24)18-12-27-25(26)28-13-18/h2-5,12-13,16H,6-11,14-15H2,1H3,(H2,26,27,28)
InChIKeyXSCRSPVRNPIYMF-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.17
Rot. Bonds5

About 5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine

5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine (PubChem CID 52917607) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine
PubChem CID52917607
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine
SMILESCOc1ccc(CN2CCc3c(nc4c(N5CCOCC5)nc(-c5cnc(N)nc5)cn34)C2)cc1
InChIInChI=1S/C25H28N8O2/c1-34-19-4-2-17(3-5-19)14-31-7-6-22-21(15-31)30-24-23(32-8-10-35-11-9-32)29-20(16-33(22)24)18-12-27-25(26)28-13-18/h2-5,12-13,16H,6-11,14-15H2,1H3,(H2,26,27,28)
InChIKeyXSCRSPVRNPIYMF-UHFFFAOYSA-N
XLogP2.17
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine (CID 52917607) is 5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine is COc1ccc(CN2CCc3c(nc4c(N5CCOCC5)nc(-c5cnc(N)nc5)cn34)C2)cc1.
What is the InChIKey of 5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine?
The InChIKey is XSCRSPVRNPIYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-34-19-4-2-17(3-5-19)14-31-7-6-22-21(15-31)30-24-23(32-8-10-35-11-9-32)29-20(16-33(22)24)18-12-27-25(26)28-13-18/h2-5,12-13,16H,6-11,14-15H2,1H3,(H2,26,27,28).
What are the key properties of 5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine?
5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine has a molecular weight of 472.55 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-methoxyphenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-amine is sourced from PubChem (CID 52917607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).