4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile

C28H23F2N7O — CID 171744064

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile
SMILESCc1noc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc(N4C5CCC4CC(N)C5)n4ccnc34)c(F)cc12
InChIInChI=1S/C28H23F2N7O/c1-14-20-11-23(30)21(12-24(20)38-35-14)25-26(15-2-3-16(13-31)22(29)8-15)34-28(36-7-6-33-27(25)36)37-18-4-5-19(37)10-17(32)9-18/h2-3,6-8,11-12,17-19H,4-5,9-10,32H2,1H3
InChIKeyUXDIFKIVRQWFSN-UHFFFAOYSA-N
MW511.54 g/mol
LogP5.12
Rot. Bonds3

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile (PubChem CID 171744064) has the molecular formula C28H23F2N7O and a molecular weight of 511.54 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile
PubChem CID171744064
Molecular FormulaC28H23F2N7O
Molecular Weight511.54 g/mol
Exact Mass511.19
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile
SMILESCc1noc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc(N4C5CCC4CC(N)C5)n4ccnc34)c(F)cc12
InChIInChI=1S/C28H23F2N7O/c1-14-20-11-23(30)21(12-24(20)38-35-14)25-26(15-2-3-16(13-31)22(29)8-15)34-28(36-7-6-33-27(25)36)37-18-4-5-19(37)10-17(32)9-18/h2-3,6-8,11-12,17-19H,4-5,9-10,32H2,1H3
InChIKeyUXDIFKIVRQWFSN-UHFFFAOYSA-N
XLogP5.12
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

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
4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440392
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyridine-3-carbonitrile
CID 171743564
4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440388
4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170261953
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile
CID 135339808
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339665
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339425
4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170262066
4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483164
4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440414
4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
CID 135339712

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile (CID 171744064) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile is Cc1noc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc(N4C5CCC4CC(N)C5)n4ccnc34)c(F)cc12.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
The InChIKey is UXDIFKIVRQWFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O/c1-14-20-11-23(30)21(12-24(20)38-35-14)25-26(15-2-3-16(13-31)22(29)8-15)34-28(36-7-6-33-27(25)36)37-18-4-5-19(37)10-17(32)9-18/h2-3,6-8,11-12,17-19H,4-5,9-10,32H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile has a molecular weight of 511.54 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-7-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 171744064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).