(7S,9S,11S,12S)-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-9,17-diamine

C23H23FN8O — CID 90066514

IUPAC(7S,9S,11S,12S)-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-9,17-diamine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2C[C@H](N)C[C@@H]21
InChIInChI=1S/C23H23FN8O/c1-9-27-7-11(8-28-9)33-23-30-21-19-18-12(14(24)6-15(26-2)20(18)29-21)5-17-13-3-10(25)4-16(13)32(17)22(19)31-23/h6-8,10,13,16-17,26H,3-5,25H2,1-2H3,(H,29,30,31)/t10-,13+,16-,17-/m0/s1
InChIKeyXXTKLVPLKPRSIN-ZPNMRXEQSA-N
MW446.49 g/mol
LogP3.03
Rot. Bonds3

About (7S,9S,11S,12S)-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-9,17-diamine

(7S,9S,11S,12S)-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-9,17-diamine (PubChem CID 90066514) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is (7S,9S,11S,12S)-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-9,17-diamine.

Molecular Properties

Compound Name(7S,9S,11S,12S)-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-9,17-diamine
PubChem CID90066514
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name(7S,9S,11S,12S)-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-9,17-diamine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2C[C@H](N)C[C@@H]21
InChIInChI=1S/C23H23FN8O/c1-9-27-7-11(8-28-9)33-23-30-21-19-18-12(14(24)6-15(26-2)20(18)29-21)5-17-13-3-10(25)4-16(13)32(17)22(19)31-23/h6-8,10,13,16-17,26H,3-5,25H2,1-2H3,(H,29,30,31)/t10-,13+,16-,17-/m0/s1
InChIKeyXXTKLVPLKPRSIN-ZPNMRXEQSA-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 (7S,9S,11S,12S)-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-9,17-diamine with MolForge

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Related Compounds

6-Fluoro-4-[(3ar,6ar)-Hexahydropyrrolo[3,4-B]pyrrol-5(1h)-Yl]-N-Methyl-2-[(2-Methylpyrimidin-5-Yl)oxy]-9h-Pyrimido[4,5-B]indol-8-Amine
CID 66560858
4-[(1s,5r,6r)-6-Amino-1-Methyl-3-Azabicyclo[3.2.0]hept-3-Yl]-6-Fluoro-N-Methyl-2-[(2-Methylpyrimidin-5-Yl)oxy]-9h-Pyrimido[4,5-B]indol-8-Amine
CID 66561983
4-[(1S,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 118708436
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 77142388
4-[3-(3-aminobutan-2-ylidene)azetidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 168271163
4-[3-(1-amino-3-methylbutan-2-ylidene)azetidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 168271908
4-[3-[(3R)-3-aminobutan-2-ylidene]azetidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-N-(trideuteriomethyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 168272494
4-[3-(1-aminopentan-2-ylidene)azetidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 168275501
4-[3-(1-aminopent-4-en-2-ylidene)azetidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 168275637
4-[3-[(3R)-3-aminobutan-2-ylidene]azetidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 168276334
4-[3-(2-aminopropylidene)azetidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 168277634
4-[3-(3-aminobutan-2-ylidene)azetidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-N-(trideuteriomethyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 168278600

Frequently Asked Questions

What is the IUPAC name of (7S,9S,11S,12S)-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-9,17-diamine?
The IUPAC name of (7S,9S,11S,12S)-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-9,17-diamine (CID 90066514) is (7S,9S,11S,12S)-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-9,17-diamine.
What is the SMILES notation for (7S,9S,11S,12S)-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-9,17-diamine?
The canonical SMILES for (7S,9S,11S,12S)-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-9,17-diamine is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2C[C@H](N)C[C@@H]21.
What is the InChIKey of (7S,9S,11S,12S)-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-9,17-diamine?
The InChIKey is XXTKLVPLKPRSIN-ZPNMRXEQSA-N. The full InChI is InChI=1S/C23H23FN8O/c1-9-27-7-11(8-28-9)33-23-30-21-19-18-12(14(24)6-15(26-2)20(18)29-21)5-17-13-3-10(25)4-16(13)32(17)22(19)31-23/h6-8,10,13,16-17,26H,3-5,25H2,1-2H3,(H,29,30,31)/t10-,13+,16-,17-/m0/s1.
What are the key properties of (7S,9S,11S,12S)-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-9,17-diamine?
(7S,9S,11S,12S)-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-9,17-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 (7S,9S,11S,12S)-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-9,17-diamine is sourced from PubChem (CID 90066514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).