5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine

C27H20FN7O — CID 155287610

IUPAC5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine
SMILESC#Cc1ccc2c(n1)CCCn1c-2c(-c2ccc(Oc3nccc(C)n3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H20FN7O/c1-3-17-7-8-18-20(34-17)5-4-12-35-24(18)22(23-25(29)31-14-32-26(23)35)16-6-9-21(19(28)13-16)36-27-30-11-10-15(2)33-27/h1,6-11,13-14H,4-5,12H2,2H3,(H2,29,31,32)
InChIKeyJGXZXHIERCIBGG-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.70
Rot. Bonds3

About 5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine

5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine (PubChem CID 155287610) has the molecular formula C27H20FN7O and a molecular weight of 477.50 g/mol. Its IUPAC name is 5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine.

Molecular Properties

Compound Name5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine
PubChem CID155287610
Molecular FormulaC27H20FN7O
Molecular Weight477.50 g/mol
Exact Mass477.17
IUPAC Name5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine
SMILESC#Cc1ccc2c(n1)CCCn1c-2c(-c2ccc(Oc3nccc(C)n3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H20FN7O/c1-3-17-7-8-18-20(34-17)5-4-12-35-24(18)22(23-25(29)31-14-32-26(23)35)16-6-9-21(19(28)13-16)36-27-30-11-10-15(2)33-27/h1,6-11,13-14H,4-5,12H2,2H3,(H2,29,31,32)
InChIKeyJGXZXHIERCIBGG-UHFFFAOYSA-N
XLogP4.70
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine?
The IUPAC name of 5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine (CID 155287610) is 5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine.
What is the SMILES notation for 5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine?
The canonical SMILES for 5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine is C#Cc1ccc2c(n1)CCCn1c-2c(-c2ccc(Oc3nccc(C)n3)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine?
The InChIKey is JGXZXHIERCIBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O/c1-3-17-7-8-18-20(34-17)5-4-12-35-24(18)22(23-25(29)31-14-32-26(23)35)16-6-9-21(19(28)13-16)36-27-30-11-10-15(2)33-27/h1,6-11,13-14H,4-5,12H2,2H3,(H2,29,31,32).
What are the key properties of 5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine?
5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine has a molecular weight of 477.50 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-18-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,11,13,15-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12,14,16-heptaen-16-amine is sourced from PubChem (CID 155287610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).