18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile

C24H30FN5O — CID 176712425

IUPAC18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile
SMILESCOc1nc2c(c(N3CC(C)(F)C3)n1)CCCCCC(C)c1ccc(N)c(C#N)c1C2
InChIInChI=1S/C24H30FN5O/c1-15-7-5-4-6-8-17-21(11-18-16(15)9-10-20(27)19(18)12-26)28-23(31-3)29-22(17)30-13-24(2,25)14-30/h9-10,15H,4-8,11,13-14,27H2,1-3H3
InChIKeyCQWLVTRDPXBTFJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.30
Rot. Bonds2

About 18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile

18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile (PubChem CID 176712425) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile.

Molecular Properties

Compound Name18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile
PubChem CID176712425
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile
SMILESCOc1nc2c(c(N3CC(C)(F)C3)n1)CCCCCC(C)c1ccc(N)c(C#N)c1C2
InChIInChI=1S/C24H30FN5O/c1-15-7-5-4-6-8-17-21(11-18-16(15)9-10-20(27)19(18)12-26)28-23(31-3)29-22(17)30-13-24(2,25)14-30/h9-10,15H,4-8,11,13-14,27H2,1-3H3
InChIKeyCQWLVTRDPXBTFJ-UHFFFAOYSA-N
XLogP4.30
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile with MolForge

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Related Compounds

3-[3-[4-[(2,4-Diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile
CID 134135190
4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine
CID 162645460
4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)benzonitrile
CID 162665601
2-(5,6-Dimethyl-2,3-dihydroindol-1-yl)-6-methylpyrimidine-4-carbonitrile
CID 132376850
2-(4-Amino-3-methylphenyl)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetonitrile
CID 58370567
5-[[4-(Diethylamino)-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile
CID 60194165
4-[[4-(Diethylamino)-6-propylpyrimidin-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 60194701
2-(4-Amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile
CID 87299036
2-(4-Amino-3-methylphenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile
CID 87346477
1-[6-[2-Amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
CID 123421805
1-[6-[2-Amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
CID 123572418
2-[6-[3-(Fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline
CID 123987500

Frequently Asked Questions

What is the IUPAC name of 18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?
The IUPAC name of 18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile (CID 176712425) is 18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile.
What is the SMILES notation for 18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?
The canonical SMILES for 18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile is COc1nc2c(c(N3CC(C)(F)C3)n1)CCCCCC(C)c1ccc(N)c(C#N)c1C2.
What is the InChIKey of 18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?
The InChIKey is CQWLVTRDPXBTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-15-7-5-4-6-8-17-21(11-18-16(15)9-10-20(27)19(18)12-26)28-23(31-3)29-22(17)30-13-24(2,25)14-30/h9-10,15H,4-8,11,13-14,27H2,1-3H3.
What are the key properties of 18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?
18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile has a molecular weight of 423.54 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-amino-7-(3-fluoro-3-methylazetidin-1-yl)-5-methoxy-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile is sourced from PubChem (CID 176712425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).