1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine

C21H22FN9O — CID 87432389

IUPAC1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine
SMILESCNc1nc2[nH]c(-c3cc(F)cc(C/N=C(\NC#N)NCCO)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H22FN9O/c1-24-20-17-18(31(2)11-28-17)15-8-16(29-19(15)30-20)13-5-12(6-14(22)7-13)9-26-21(27-10-23)25-3-4-32/h5-8,11,32H,3-4,9H2,1-2H3,(H2,24,29,30)(H2,25,26,27)
InChIKeyDFQONPLIKRPRKS-UHFFFAOYSA-N
MW435.47 g/mol
LogP1.81
Rot. Bonds6

About 1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine

1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine (PubChem CID 87432389) has the molecular formula C21H22FN9O and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine
PubChem CID87432389
Molecular FormulaC21H22FN9O
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Name1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine
SMILESCNc1nc2[nH]c(-c3cc(F)cc(C/N=C(\NC#N)NCCO)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H22FN9O/c1-24-20-17-18(31(2)11-28-17)15-8-16(29-19(15)30-20)13-5-12(6-14(22)7-13)9-26-21(27-10-23)25-3-4-32/h5-8,11,32H,3-4,9H2,1-2H3,(H2,24,29,30)(H2,25,26,27)
InChIKeyDFQONPLIKRPRKS-UHFFFAOYSA-N
XLogP1.81
TPSA138.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine with MolForge

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Related Compounds

N'-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-N-(2-hydroxyethyl)oxamide
CID 67524489
1-tert-butyl-3-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]urea
CID 67527446
N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]pyrazine-2-carboxamide
CID 67526813
N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]thiadiazole-4-carboxamide
CID 45268050
[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl N-(2-methoxyethyl)carbamate
CID 67525812
(2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide
CID 67527117
3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile
CID 67526624
methyl 2-[11-(3-cyano-5-fluorophenyl)-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]acetate
CID 67526289
tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate
CID 67526908
N-cyclopropyl-10-[(2S)-2,3-dihydroxypropyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
CID 122191622
N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide
CID 25263292
12-methyl-8-(methylamino)-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 58801570

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine?
The IUPAC name of 1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine (CID 87432389) is 1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine.
What is the SMILES notation for 1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine?
The canonical SMILES for 1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine is CNc1nc2[nH]c(-c3cc(F)cc(C/N=C(\NC#N)NCCO)c3)cc2c2c1ncn2C.
What is the InChIKey of 1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine?
The InChIKey is DFQONPLIKRPRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN9O/c1-24-20-17-18(31(2)11-28-17)15-8-16(29-19(15)30-20)13-5-12(6-14(22)7-13)9-26-21(27-10-23)25-3-4-32/h5-8,11,32H,3-4,9H2,1-2H3,(H2,24,29,30)(H2,25,26,27).
What are the key properties of 1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine?
1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine has a molecular weight of 435.47 g/mol, XLogP of 1.81, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[3-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-(2-hydroxyethyl)guanidine is sourced from PubChem (CID 87432389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).