(7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine

C22H21FN8O — CID 90066408

IUPAC(7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2CCN[C@@H]21
InChIInChI=1S/C22H21FN8O/c1-9-26-7-10(8-27-9)32-22-29-19-17-16-12(13(23)6-14(24-2)18(16)28-19)5-15-11-3-4-25-20(11)31(15)21(17)30-22/h6-8,11,15,20,24-25H,3-5H2,1-2H3,(H,28,29,30)/t11-,15-,20+/m0/s1
InChIKeyMWHCWFFWIDRLGB-UYHHGJEOSA-N
MW432.46 g/mol
LogP2.86
Rot. Bonds3

About (7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine

(7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine (PubChem CID 90066408) has the molecular formula C22H21FN8O and a molecular weight of 432.46 g/mol. Its IUPAC name is (7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine.

Molecular Properties

Compound Name(7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine
PubChem CID90066408
Molecular FormulaC22H21FN8O
Molecular Weight432.46 g/mol
Exact Mass432.18
IUPAC Name(7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2CCN[C@@H]21
InChIInChI=1S/C22H21FN8O/c1-9-26-7-10(8-27-9)32-22-29-19-17-16-12(13(23)6-14(24-2)18(16)28-19)5-15-11-3-4-25-20(11)31(15)21(17)30-22/h6-8,11,15,20,24-25H,3-5H2,1-2H3,(H,28,29,30)/t11-,15-,20+/m0/s1
InChIKeyMWHCWFFWIDRLGB-UYHHGJEOSA-N
XLogP2.86
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine?
The IUPAC name of (7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine (CID 90066408) is (7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine.
What is the SMILES notation for (7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine?
The canonical SMILES for (7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2CCN[C@@H]21.
What is the InChIKey of (7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine?
The InChIKey is MWHCWFFWIDRLGB-UYHHGJEOSA-N. The full InChI is InChI=1S/C22H21FN8O/c1-9-26-7-10(8-27-9)32-22-29-19-17-16-12(13(23)6-14(24-2)18(16)28-19)5-15-11-3-4-25-20(11)31(15)21(17)30-22/h6-8,11,15,20,24-25H,3-5H2,1-2H3,(H,28,29,30)/t11-,15-,20+/m0/s1.
What are the key properties of (7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine?
(7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine has a molecular weight of 432.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine is sourced from PubChem (CID 90066408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).