12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine

C23H23FN8O — CID 90066621

IUPAC12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1CC3(CCC3N)C1C2
InChIInChI=1S/C23H23FN8O/c1-10-27-7-11(8-28-10)33-22-30-20-18-17-12(13(24)6-14(26-2)19(17)29-20)5-16-23(4-3-15(23)25)9-32(16)21(18)31-22/h6-8,15-16,26H,3-5,9,25H2,1-2H3,(H,29,30,31)
InChIKeyBGRSCGJRENMRQR-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.03
Rot. Bonds3

About 12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine

12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine (PubChem CID 90066621) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is 12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine.

Molecular Properties

Compound Name12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine
PubChem CID90066621
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1CC3(CCC3N)C1C2
InChIInChI=1S/C23H23FN8O/c1-10-27-7-11(8-28-10)33-22-30-20-18-17-12(13(24)6-14(26-2)19(17)29-20)5-16-23(4-3-15(23)25)9-32(16)21(18)31-22/h6-8,15-16,26H,3-5,9,25H2,1-2H3,(H,29,30,31)
InChIKeyBGRSCGJRENMRQR-UHFFFAOYSA-N
XLogP3.03
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine with MolForge

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Related Compounds

15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine
CID 123545737
(6R,7S)-6-amino-10-fluoro-12-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9,11,13-hexaen-7-ol
CID 90066255
(7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine
CID 90066332
4-(3-amino-4-ethylpyrrolidin-1-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 123221298
4-(3-aminopiperidin-1-yl)-6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole-5-carbonitrile
CID 123646634
4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 144589915
4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 90066500
(1R)-1-[5-[[4-[(1S,5R)-5-amino-2-azabicyclo[2.2.0]hexan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 118350113
4-[(3R)-4-amino-3-methylpiperidin-1-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N,5-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
CID 144590024
(2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine
CID 144589781
4-[3-amino-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 118346670
(1R)-1-[5-[[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 90066440

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine?
The IUPAC name of 12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine (CID 90066621) is 12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine.
What is the SMILES notation for 12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine?
The canonical SMILES for 12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1CC3(CCC3N)C1C2.
What is the InChIKey of 12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine?
The InChIKey is BGRSCGJRENMRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O/c1-10-27-7-11(8-28-10)33-22-30-20-18-17-12(13(24)6-14(26-2)19(17)29-20)5-16-23(4-3-15(23)25)9-32(16)21(18)31-22/h6-8,15-16,26H,3-5,9,25H2,1-2H3,(H,29,30,31).
What are the key properties of 12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine?
12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine has a molecular weight of 446.49 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine is sourced from PubChem (CID 90066621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).