2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide

C22H23FN6 — CID 162431229

IUPAC2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc([C@@H]2Nc3ccc4[nH]ncc4c3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)c(F)cc1N
InChIInChI=1S/C22H23FN6/c23-14-7-15(24)12(22(25)26)6-11(14)21-19-10-2-1-9(5-10)18(19)20-13-8-27-29-16(13)3-4-17(20)28-21/h3-4,6-10,18-19,21,28H,1-2,5,24H2,(H3,25,26)(H,27,29)/t9-,10+,18+,19-,21+/m1/s1
InChIKeyRHEJJUGDWSOALZ-UUBOWHMOSA-N
MW390.47 g/mol
LogP3.86
Rot. Bonds2

About 2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide

2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide (PubChem CID 162431229) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide
PubChem CID162431229
Molecular FormulaC22H23FN6
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc([C@@H]2Nc3ccc4[nH]ncc4c3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)c(F)cc1N
InChIInChI=1S/C22H23FN6/c23-14-7-15(24)12(22(25)26)6-11(14)21-19-10-2-1-9(5-10)18(19)20-13-8-27-29-16(13)3-4-17(20)28-21/h3-4,6-10,18-19,21,28H,1-2,5,24H2,(H3,25,26)(H,27,29)/t9-,10+,18+,19-,21+/m1/s1
InChIKeyRHEJJUGDWSOALZ-UUBOWHMOSA-N
XLogP3.86
TPSA116.60 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide with MolForge

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Related Compounds

3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591
3-fluoro-4-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)phenol
CID 169279380
2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
CID 170247408
13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
(2S,13S,14R)-13-cyclopropyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 162431267
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279392
6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
CID 170247378
6-fluoro-5-[(1R,2S,13R,14R,15S)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
CID 169279482
5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
CID 169279551
13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279463
1-methyl-5-[(1R,2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]indazol-3-amine
CID 169279424

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide?
The IUPAC name of 2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide (CID 162431229) is 2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide?
The canonical SMILES for 2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide is [H]/N=C(\N)c1cc([C@@H]2Nc3ccc4[nH]ncc4c3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)c(F)cc1N.
What is the InChIKey of 2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide?
The InChIKey is RHEJJUGDWSOALZ-UUBOWHMOSA-N. The full InChI is InChI=1S/C22H23FN6/c23-14-7-15(24)12(22(25)26)6-11(14)21-19-10-2-1-9(5-10)18(19)20-13-8-27-29-16(13)3-4-17(20)28-21/h3-4,6-10,18-19,21,28H,1-2,5,24H2,(H3,25,26)(H,27,29)/t9-,10+,18+,19-,21+/m1/s1.
What are the key properties of 2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide?
2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide has a molecular weight of 390.47 g/mol, XLogP of 3.86, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide is sourced from PubChem (CID 162431229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).