4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile

C22H27FN6OS — CID 18933280

IUPAC4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESC/N=c1/c(C#N)c(NC2CC3COCC(C2)N3Cc2ccc(F)cc2)n(C)c(=S)n1C
InChIInChI=1S/C22H27FN6OS/c1-25-20-19(10-24)21(28(3)22(31)27(20)2)26-16-8-17-12-30-13-18(9-16)29(17)11-14-4-6-15(23)7-5-14/h4-7,16-18,26H,8-9,11-13H2,1-3H3/b25-20-
InChIKeyNZXCYGFYRWOJMI-QQTULTPQSA-N
MW442.56 g/mol
LogP2.48
Rot. Bonds4

About 4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile

4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933280) has the molecular formula C22H27FN6OS and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933280
Molecular FormulaC22H27FN6OS
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC Name4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESC/N=c1/c(C#N)c(NC2CC3COCC(C2)N3Cc2ccc(F)cc2)n(C)c(=S)n1C
InChIInChI=1S/C22H27FN6OS/c1-25-20-19(10-24)21(28(3)22(31)27(20)2)26-16-8-17-12-30-13-18(9-16)29(17)11-14-4-6-15(23)7-5-14/h4-7,16-18,26H,8-9,11-13H2,1-3H3/b25-20-
InChIKeyNZXCYGFYRWOJMI-QQTULTPQSA-N
XLogP2.48
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933280) is 4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile is C/N=c1/c(C#N)c(NC2CC3COCC(C2)N3Cc2ccc(F)cc2)n(C)c(=S)n1C.
What is the InChIKey of 4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is NZXCYGFYRWOJMI-QQTULTPQSA-N. The full InChI is InChI=1S/C22H27FN6OS/c1-25-20-19(10-24)21(28(3)22(31)27(20)2)26-16-8-17-12-30-13-18(9-16)29(17)11-14-4-6-15(23)7-5-14/h4-7,16-18,26H,8-9,11-13H2,1-3H3/b25-20-.
What are the key properties of 4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile?
4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 442.56 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]-1,3-dimethyl-6-methylimino-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).