4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile

C27H31FN6O — CID 171743790

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile
SMILESCOc1ccc(-c2c(C3CCC(C#N)CC3)nc(N3C4CCC3CC(N)C4)n3ccnc23)cc1F
InChIInChI=1S/C27H31FN6O/c1-35-23-9-6-18(12-22(23)28)24-25(17-4-2-16(15-29)3-5-17)32-27(33-11-10-31-26(24)33)34-20-7-8-21(34)14-19(30)13-20/h6,9-12,16-17,19-21H,2-5,7-8,13-14,30H2,1H3
InChIKeyBAMCBKPJESGODO-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.80
Rot. Bonds4

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile (PubChem CID 171743790) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile
PubChem CID171743790
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile
SMILESCOc1ccc(-c2c(C3CCC(C#N)CC3)nc(N3C4CCC3CC(N)C4)n3ccnc23)cc1F
InChIInChI=1S/C27H31FN6O/c1-35-23-9-6-18(12-22(23)28)24-25(17-4-2-16(15-29)3-5-17)32-27(33-11-10-31-26(24)33)34-20-7-8-21(34)14-19(30)13-20/h6,9-12,16-17,19-21H,2-5,7-8,13-14,30H2,1H3
InChIKeyBAMCBKPJESGODO-UHFFFAOYSA-N
XLogP4.80
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile (CID 171743790) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile is COc1ccc(-c2c(C3CCC(C#N)CC3)nc(N3C4CCC3CC(N)C4)n3ccnc23)cc1F.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile?
The InChIKey is BAMCBKPJESGODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-35-23-9-6-18(12-22(23)28)24-25(17-4-2-16(15-29)3-5-17)32-27(33-11-10-31-26(24)33)34-20-7-8-21(34)14-19(30)13-20/h6,9-12,16-17,19-21H,2-5,7-8,13-14,30H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile has a molecular weight of 474.58 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 171743790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).