1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

C29H25N7O — CID 67503284

IUPAC1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESCOc1ncc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cn1
InChIInChI=1S/C29H25N7O/c1-37-28-32-16-19(17-33-28)24-25(18-9-11-20(12-10-18)29(30)13-5-14-29)36-23-8-4-15-31-26(23)34-22-7-3-2-6-21(22)27(36)35-24/h2-4,6-12,15-17H,5,13-14,30H2,1H3,(H,31,34)
InChIKeyJEPPFBWZBNAFMI-UHFFFAOYSA-N
MW487.57 g/mol
LogP5.46
Rot. Bonds4

About 1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (PubChem CID 67503284) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
PubChem CID67503284
Molecular FormulaC29H25N7O
Molecular Weight487.57 g/mol
Exact Mass487.21
IUPAC Name1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESCOc1ncc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cn1
InChIInChI=1S/C29H25N7O/c1-37-28-32-16-19(17-33-28)24-25(18-9-11-20(12-10-18)29(30)13-5-14-29)36-23-8-4-15-31-26(23)34-22-7-3-2-6-21(22)27(36)35-24/h2-4,6-12,15-17H,5,13-14,30H2,1H3,(H,31,34)
InChIKeyJEPPFBWZBNAFMI-UHFFFAOYSA-N
XLogP5.46
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (CID 67503284) is 1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is COc1ncc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cn1.
What is the InChIKey of 1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The InChIKey is JEPPFBWZBNAFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c1-37-28-32-16-19(17-33-28)24-25(18-9-11-20(12-10-18)29(30)13-5-14-29)36-23-8-4-15-31-26(23)34-22-7-3-2-6-21(22)27(36)35-24/h2-4,6-12,15-17H,5,13-14,30H2,1H3,(H,31,34).
What are the key properties of 1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine has a molecular weight of 487.57 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methoxypyrimidin-5-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 67503284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).